NIST 07021513123D 1 1.00000 -445.08567 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 26 0 0 0 0 0 0 0 0999 V2000 1.3902 0.6432 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 1.4919 -0.2984 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 1.1208 0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 -0.8758 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -1.1269 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 1.3400 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5638 1.7592 -2.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 2.1447 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 -1.5122 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.5395 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 2.4409 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -2.2038 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 -0.7625 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -0.6475 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 0.2859 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5478 1.6415 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 1.1563 -2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 2.8127 -2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 2.0295 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 1.8153 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 3.2137 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 -2.5898 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 -1.3584 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.0727 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -1.3576 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -1.1877 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 -2.6244 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-02 > R50967 > B3LYP/6-31G* > 3.6849 debye > -445.085674389 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.0564 0.0024 48.4459 0.1795 94.6862 0.4501 154.6761 0.0900 176.2303 0.0011 219.5164 0.1294 238.1376 0.0060 243.6751 0.0081 256.5421 0.3677 276.0291 0.1047 279.0548 0.0704 323.9054 0.7984 360.8638 5.7762 384.2762 2.6401 393.8484 0.0567 414.3058 0.3984 430.4289 0.5395 550.1663 17.3122 600.0698 5.1229 625.7643 68.4186 674.2195 4.6220 758.2612 24.5285 847.6611 1.6095 877.7633 5.2099 938.7162 1.1608 947.2101 0.7519 948.0794 1.3426 955.4691 0.0192 978.6893 0.0666 996.0210 31.5043 1058.0858 0.0321 1062.7205 1.2064 1155.1228 10.4869 1197.5499 9.4031 1206.5569 30.7946 1242.5280 4.9837 1244.9938 78.7302 1252.4101 1.6413 1358.4161 3.2208 1363.6881 18.7349 1374.2205 171.4440 1426.5206 2.5988 1430.9863 3.8207 1431.9526 8.5598 1447.0833 9.1686 1462.6046 18.6778 1498.9171 48.2295 1507.4450 0.4493 1512.1254 2.8067 1513.8124 0.0333 1515.4574 1.7824 1521.0982 1.0029 1532.0002 2.5956 1533.8276 3.7163 1535.9647 4.6418 1536.9955 11.6195 1547.8203 17.9975 1752.1176 320.5836 3043.9958 15.5919 3048.9356 25.8262 3050.5154 25.9050 3052.0069 14.4933 3060.6905 29.3615 3107.7519 0.8620 3109.3272 29.3748 3111.6014 10.7090 3113.3677 32.9976 3129.8381 18.8990 3130.9712 14.0839 3131.2180 27.6273 3132.5162 70.2188 3136.1594 34.6643 3151.0549 21.2411 3162.1424 30.0471 3549.6133 9.6081 > 1.94525 GHz 0.82657 GHz 0.78166 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$