Supplementary Material for the paper: " D2O: ICLAS between 13600 and 14020 cm-1 and normal mode labeling of the vibrational states" by A. Campargue, O.M. Leshchishina, and O.V. Naumenko TABLE. The vibrational energy levels of D2O up to 18000 cm-1 and their assignments The columns are as follows: 1. EH - calculated band origin based on the Effective Hamiltonian (EH) model presented in the paper 2 and 4: W1 and W2 are the vibrational quantum numbers corresponding to the first and second contributions in the expansion of the eigenfunction in the normal mode basis 3 and 5: mixing coefficients (or fraction) corresponding to W1 and W2 respectively 6. OBS: Observed band origin in cm-1 (see text for references). 7. OBS-EH - difference between the observed and EH calculated band origin in cm-1. 8. VAR - band origin in cm-1 as calculated by variational calculations from S. V. Shirin et al. J. Quant. Spectrosc. Radiat. Transfer, 109, 549-558 (2008), (Ref. [4] of the paper). 9. VAR_ASSIGN - vibrational labelling of the state as proposed in Ref.[4]. The assignments are provided only if they differ from W1. EH W1 P1 W2 P2 OBS OBS-EH VAR VAR_ASSIGN 1 2 3 4 5 6 7 8 9 1178.431 0 1 0 1.000 0 1 0 0.000 1178.379 -0.051 1178.448 2336.827 0 2 0 0.998 1 0 0 0.002 2336.839 0.012 2336.884 2671.587 1 0 0 0.998 0 2 0 0.002 2671.645 0.057 2671.637 2787.682 0 0 1 1.000 0 0 1 0.000 2787.718 0.036 2787.711 3474.289 0 3 0 0.995 1 1 0 0.005 3474.319 0.031 3474.323 3841.422 1 1 0 0.995 0 3 0 0.005 3841.428 0.006 3841.430 3956.032 0 1 1 1.000 0 1 1 0.000 3956.013 -0.019 3956.042 4589.262 0 4 0 0.992 1 2 0 0.008 4589.280 0.018 4589.274 4990.823 1 2 0 0.987 0 4 0 0.008 4990.827 0.004 4990.804 5105.363 0 2 1 0.997 1 0 1 0.003 5105.385 0.022 5105.380 5291.707 2 0 0 0.962 0 0 2 0.033 5291.723 0.016 5291.734 5373.919 1 0 1 0.997 0 2 1 0.003 5373.903 -0.017 5373.914 5529.427 0 0 2 0.966 2 0 0 0.033 5529.438 0.011 5529.444 5679.563 0 5 0 0.988 1 3 0 0.012 5679.560 -0.003 5679.583 6119.090 1 3 0 0.977 2 1 0 0.012 6119.039 -0.051 6119.021 6235.081 0 3 1 0.992 1 1 1 0.008 6235.082 0.002 6235.059 6452.986 2 1 0 0.954 0 1 2 0.034 6452.980 -0.006 6452.970 6533.231 1 1 1 0.992 0 3 1 0.008 6533.236 0.005 6533.256 6687.042 0 1 2 0.966 2 1 0 0.034 6686.993 -0.049 6687.011 6742.376 0 6 0 0.985 1 4 0 0.014 6742.106 7224.813 1 4 0 0.966 2 2 0 0.019 7224.686 7343.918 0 4 1 0.987 1 2 1 0.013 7343.910 -0.008 7343.929 7593.253 2 2 0 0.938 0 2 2 0.034 7593.267 0.014 7593.248 7672.901 1 2 1 0.979 0 4 1 0.013 7672.918 0.017 7672.919 7774.262 0 7 0 0.983 1 5 0 0.017 7771.948 7826.339 0 2 2 0.957 2 2 0 0.035 7826.300 -0.039 7826.283 7853.003 3 0 0 0.835 1 0 2 0.154 7852.928 -0.075 7852.948 7899.892 2 0 1 0.935 0 0 3 0.057 7899.826 -0.066 7899.832 8054.052 1 0 2 0.839 3 0 0 0.156 8054.074 0.022 8054.093 8220.176 0 0 3 0.943 2 0 1 0.057 8220.178 0.002 8220.196 8305.939 1 5 0 0.957 2 3 0 0.026 8305.537 8429.963 0 5 1 0.983 1 3 1 0.017 8430.285 8712.121 2 3 0 0.920 0 3 2 0.033 8712.060 8792.660 1 3 1 0.963 2 1 1 0.019 8792.630 -0.030 8792.665 8947.150 0 3 2 0.952 2 3 0 0.034 8947.015 9005.523 3 1 0 0.819 1 1 2 0.157 9005.500 -0.023 9005.495 9050.330 2 1 1 0.924 0 1 3 0.057 9050.349 0.019 9050.349 9202.672 1 1 2 0.828 3 1 0 0.160 9202.716 0.044 9202.706 9359.785 1 6 0 0.949 2 4 0 0.032 9357.488 9366.309 0 1 3 0.943 2 1 1 0.057 9366.313 0.004 9366.317 9490.674 0 6 1 0.979 1 4 1 0.021 9491.641 9808.371 2 4 0 0.903 3 2 0 0.033 9808.987 9891.424 1 4 1 0.948 2 2 1 0.030 9891.553 10048.443 0 4 2 0.947 2 4 0 0.032 10048.288 10136.252 3 2 0 0.792 1 2 2 0.155 10136.341 10180.096 2 2 1 0.895 0 2 3 0.056 10180.116 0.020 10180.111 10330.832 1 2 2 0.688 3 2 0 0.169 10330.597 10340.982 4 0 0 0.526 2 0 2 0.328 10341.010 0.028 10341.021 10358.592 3 0 1 0.791 1 0 3 0.191 10358.563 -0.029 10358.547 10383.039 1 7 0 0.944 2 5 0 0.037 10368.760 10494.791 0 2 3 0.936 2 2 1 0.056 10494.837 10522.879 0 7 1 0.976 1 5 1 0.024 10524.245 10538.494 2 0 2 0.503 4 0 0 0.420 10538.484 10679.729 1 0 3 0.801 3 0 1 0.191 10679.690 -0.039 10679.697 10860.980 0 0 4 0.916 2 0 2 0.080 10861.135 10880.090 2 5 0 0.889 3 3 0 0.044 10880.831 10967.438 1 5 1 0.935 2 3 1 0.040 10967.959 11128.598 0 5 2 0.943 2 5 0 0.030 11128.717 11245.422 3 3 0 0.767 1 3 2 0.149 11245.683 11289.590 2 3 1 0.865 0 3 3 0.054 11289.721 11441.238 1 3 2 0.762 3 3 0 0.165 11441.212 11483.592 4 1 0 0.540 2 1 2 0.383 11483.639 0.047 11483.656 11500.205 3 1 1 0.766 1 1 3 0.194 11500.247 0.042 11500.241 11605.738 0 3 3 0.930 2 3 1 0.053 11605.790 0.052 11605.758 11679.307 2 1 2 0.482 4 1 0 0.425 11679.389 0.082 11679.272 11816.576 1 1 3 0.790 3 1 1 0.192 11816.637 0.061 11816.585 11924.723 2 6 0 0.880 3 4 0 0.053 11923.863 11994.939 0 1 4 0.914 2 1 2 0.081 11995.186 12018.309 1 6 1 0.926 2 4 1 0.048 12019.191 12185.361 0 6 2 0.941 1 4 2 0.031 12184.257 12332.094 3 4 0 0.748 1 4 2 0.139 12332.356 12378.014 2 4 1 0.840 3 2 1 0.054 12378.446 12531.049 1 4 2 0.757 3 4 0 0.154 12530.773 12603.396 4 2 0 0.501 2 2 2 0.368 12603.546 12618.982 3 2 1 0.707 1 2 3 0.187 12618.912 -0.070 12618.921 12698.477 0 4 3 0.924 2 4 1 0.047 12698.460 -0.017 12698.520 12737.422 3 0 2 0.587 5 0 0 0.26 12737.397 -0.025 12737.416 3 5 0 0 12742.928 4 0 1 0.575 2 0 3 0.363 12743.035 0.107 12743.027 12799.268 2 2 2 0.471 4 2 0 0.399 12799.250 -0.018 12799.139 12934.277 1 2 3 0.767 3 2 1 0.184 12934.200 -0.077 12934.102 12939.088 2 7 0 0.875 3 5 0 0.060 12926.072 12988.438 5 0 0 0.661 1 0 4 0.16 12988.432 -0.005 12988.318 7 3 0 2 13041.012 1 7 1 0.920 2 5 1 0.054 13039.942 13088.350 2 0 3 0.512 4 0 1 0.374 13088.307 -0.043 13088.189 13111.633 0 2 4 0.905 2 2 2 0.078 13112.050 13215.857 0 7 2 0.941 1 5 2 0.034 13218.997 13263.893 1 0 4 0.716 3 0 2 0.237 13263.902 0.009 13263.805 13394.537 3 5 0 0.737 1 5 2 0.127 13398.051 13443.816 2 5 1 0.821 3 3 1 0.070 13446.273 13451.547 0 0 5 0.890 2 0 3 0.100 13452.009 13599.289 1 5 2 0.755 3 5 0 0.141 13599.156 13701.953 4 3 0 0.472 2 3 2 0.347 13702.639 13717.195 3 3 1 0.654 1 3 3 0.182 13717.264 0.069 13717.384 13771.732 0 5 3 0.920 2 5 1 0.039 13772.169 13869.336 3 1 2 0.575 5 1 0 0.19 13869.260 -0.076 13869.375 3 5 1 0 13876.049 4 1 1 0.537 2 1 3 0.361 13876.021 -0.028 13876.046 13900.053 2 3 2 0.483 4 3 0 0.313 13900.319 14033.633 1 3 3 0.748 3 3 1 0.171 14033.359 14121.830 5 1 0 0.650 1 1 4 0.16 14121.740 9 3 1 2 14211.621 0 3 4 0.896 2 3 2 0.074 14212.143 14216.857 2 1 3 0.492 4 1 1 0.370 14216.683 14388.750 1 1 4 0.700 3 1 2 0.236 14388.784 14430.299 3 6 0 0.735 1 6 2 0.113 14434.125 14484.771 2 6 1 0.810 3 4 1 0.081 14488.312 14572.615 0 1 5 0.889 2 1 3 0.101 14573.340 14643.936 1 6 2 0.760 3 6 0 0.125 14643.386 14778.730 4 4 0 0.455 2 4 2 0.325 14782.056 14794.076 3 4 1 0.593 1 4 3 0.184 14794.877 14823.834 0 6 3 0.909 3 4 1 0.047 14825.401 14965.504 3 2 2 0.351 4 4 0 0.32 14961.964 9 2 4 2 14979.670 4 2 1 0.410 2 2 3 0.295 14979.282 14986.014 2 4 2 0.391 5 2 0 0.19 14986.609 4 5 2 0 15049.348 4 0 2 0.498 2 0 4 0.22 15049.996 4 6 0 0 15050.693 3 0 3 0.434 5 0 1 0.32 15051.388 6 5 0 1 15114.217 1 4 3 0.736 3 4 1 0.153 15113.805 15231.523 5 2 0 0.600 1 2 4 0.17 15231.378 0 3 2 2 15294.580 0 4 4 0.888 2 4 2 0.066 15295.265 15323.535 2 2 3 0.457 4 2 1 0.340 15322.836 15388.867 6 0 0 0.673 2 0 4 0.26 15388.749 3 4 0 2 15436.271 3 7 0 0.741 1 7 2 0.098 15433.304 15442.000 5 0 1 0.511 1 0 5 0.24 15441.861 2 3 0 3 15494.424 1 2 4 0.672 3 2 2 0.223 15494.245 15497.996 2 7 1 0.806 3 5 1 0.088 15500.814 15625.215 4 0 2 0.370 2 0 4 0.342 15624.868 15662.373 1 7 2 0.771 3 7 0 0.108 15649.098 15676.494 0 2 5 0.873 2 2 3 0.097 15677.610 15798.555 1 0 5 0.661 3 0 3 0.265 15798.442 15832.270 4 5 0 0.453 2 5 2 0.301 15836.958 15844.184 0 7 3 0.380 3 5 1 0.251 15861.109 15856.359 0 7 3 0.537 3 5 1 0.370 15854.312 15992.525 0 0 6 0.864 2 0 4 0.118 15993.468 16026.266 4 5 0 0.389 2 5 2 0.285 16026.806 16065.232 4 3 1 0.361 2 3 3 0.278 16065.404 16066.514 3 3 2 0.292 2 5 2 0.215 16066.898 5 3 0 16173.195 1 5 3 0.439 3 1 3 0.142 16174.836 4 1 2 0.468 2 1 4 0.224 16177.959 1 5 3 0.294 3 1 3 0.278 16319.322 5 3 0 0.537 1 3 4 0.176 16359.641 0 5 4 0.878 2 5 2 0.055 16411.010 2 3 3 0.433 4 3 1 0.307 16513.252 6 1 0 0.620 2 1 4 0.273 16562.736 5 1 1 0.490 1 1 5 0.240 16582.744 1 3 4 0.653 3 3 2 0.203 16743.043 4 1 2 0.357 2 1 4 0.316 16764.307 0 3 5 0.858 2 3 3 0.092 16860.309 4 6 0 0.464 2 6 2 0.276 16882.861 3 6 1 0.608 4 4 1 0.111 16910.643 1 1 5 0.641 3 1 3 0.261 17058.412 2 6 2 0.359 4 6 0 0.351 17100.020 0 1 6 0.862 2 1 4 0.119 17129.705 4 4 1 0.318 2 4 3 0.267 17130.232 3 4 2 0.307 5 4 0 0.190 17213.563 1 6 3 0.721 3 6 1 0.117 17240.406 5 0 2 0.345 3 0 4 0.282 17241.469 4 0 3 0.399 6 0 1 0.179 17298.719 4 2 2 0.346 2 2 4 0.172 17300.162 3 2 3 0.321 5 2 1 0.210 17384.232 5 4 0 0.427 1 4 4 0.196 17405.961 0 6 4 0.823 5 4 0 0.070 17479.025 2 4 3 0.422 4 4 1 0.274 17608.697 6 2 0 0.483 2 2 4 0.269 17654.105 1 4 4 0.638 3 4 2 0.173 17655.697 5 2 1 0.389 1 2 5 0.207 17713.121 7 0 0 0.432 3 0 4 0.232 17733.775 6 0 1 0.494 2 0 5 0.319 17835.965 0 4 5 0.845 2 4 3 0.085 17838.666 4 2 2 0.325 2 2 4 0.291 17859.725 4 7 0 0.490 2 7 2 0.249 17886.383 3 7 1 0.621 4 5 1 0.120 17957.566 7 0 0 0.404 5 0 2 0.301 18002.486 1 2 5 0.593 3 2 3 0.237