NIST 07021513123D 1 1.00000 -1099.80080 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 46 0 0 0 0 0 0 0 0999 V2000 -6.2040 -1.8110 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6417 -1.5067 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8400 -0.7717 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 -1.3990 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1341 -0.6483 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5925 -0.3486 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4021 0.5944 -2.0506 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 0.5838 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 -0.0978 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 1.2746 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 -1.7756 2.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5731 -3.0077 2.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -3.3808 3.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 -4.6138 3.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 -4.9924 5.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 -6.2282 5.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 -6.6099 6.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 -7.8479 6.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 -8.2226 8.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8552 -2.3833 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6195 -1.8467 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1749 -0.5316 -2.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 -0.2087 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 2.3464 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4311 1.1673 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 0.8535 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9851 -0.9271 2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 -1.9810 3.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0992 -3.8585 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 -2.8186 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 -2.5252 4.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 -3.5611 4.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7265 -5.4677 3.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -4.4329 3.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 -4.1392 5.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 -5.1709 5.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 -7.0804 4.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 -6.0493 4.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -5.7591 7.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 -6.7873 7.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -8.6980 6.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4104 -7.6705 6.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 -9.1111 8.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 -7.4058 8.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1153 -8.4367 8.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 8 10 1 0 4 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 7 1 0 7 6 1 0 6 3 1 0 3 2 2 0 2 1 1 0 1 4 2 0 4 5 1 0 6 5 2 0 5 9 1 0 8 9 2 0 1 20 1 0 2 21 1 0 3 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 12 29 1 0 12 30 1 0 13 31 1 0 13 32 1 0 14 33 1 0 14 34 1 0 15 35 1 0 15 36 1 0 16 37 1 0 16 38 1 0 17 39 1 0 17 40 1 0 18 41 1 0 18 42 1 0 19 43 1 0 19 44 1 0 19 45 1 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 > R41623 > B3LYP/6-31G* > 1.2310 debye > -1099.80079788 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.9262 0.0283 28.8946 0.0453 38.2017 0.0070 50.2546 0.0031 68.5433 0.0183 83.6317 0.0042 99.9769 0.0086 114.0406 1.3422 128.2241 0.0811 132.1864 0.0255 148.8939 0.1603 151.3946 0.1899 164.1615 0.1911 167.0741 0.2170 207.4015 0.0361 221.3380 1.3500 245.5056 0.0238 250.2251 0.4947 296.5182 0.1359 314.8235 0.3954 345.6403 0.3360 366.1875 0.2719 408.4797 1.0862 462.4148 0.1057 466.3324 0.4417 487.4294 2.6525 489.7369 2.2639 517.4479 0.6870 560.7081 1.3068 574.5356 2.7355 624.1403 2.1163 666.3981 4.6598 692.4939 1.4847 739.3956 5.0603 740.7624 0.0318 751.0860 0.7665 755.5646 4.9061 779.7240 3.6665 788.0610 26.3119 832.6504 0.7855 844.8293 12.8370 873.5022 0.2782 893.4992 2.4468 903.2258 1.0650 904.4622 0.8164 912.6150 4.0050 960.7771 0.7844 977.0650 0.6298 998.4272 0.5690 1007.7106 0.6330 1018.6916 1.1350 1034.6878 0.6908 1044.2719 0.0170 1060.8071 0.5177 1071.2442 0.0100 1071.8844 0.0442 1072.3844 1.2656 1081.6065 1.0915 1085.0533 0.4650 1131.5946 5.9656 1146.2217 20.4523 1148.2621 3.7544 1184.3365 8.8487 1201.7641 1.6131 1226.7415 0.1973 1239.3047 14.2604 1243.8290 1.3840 1258.4525 0.0264 1274.6634 0.5420 1288.1380 1.0458 1296.0039 0.0497 1322.0617 0.7382 1328.6717 1.1452 1339.0459 0.4182 1340.1231 0.0322 1348.1090 1.0884 1351.2182 0.6274 1353.7958 0.4583 1366.3000 0.7259 1373.9879 0.8370 1395.3145 1.4927 1414.6013 0.5077 1425.4802 0.2652 1426.7388 0.4253 1440.8588 0.9414 1444.4718 2.0751 1463.7672 16.0561 1506.4306 18.8264 1506.7454 9.6503 1513.0965 0.1033 1513.4537 0.0011 1516.6694 0.4249 1516.9824 0.0080 1521.0692 0.7321 1522.8382 1.0767 1527.8566 0.6081 1528.9437 5.2726 1535.3074 1.4886 1541.4199 0.0342 1545.3475 5.2277 1602.7725 15.1542 1634.6870 0.6665 1643.6698 5.5571 3009.4850 1.9826 3009.9062 0.2446 3013.0371 2.2675 3015.1353 0.0270 3022.8501 23.7086 3028.6663 97.1603 3030.6899 16.1957 3031.3113 0.5788 3032.9986 0.4087 3038.5272 1.7533 3040.3667 83.8175 3040.9173 58.9760 3043.5224 39.3152 3049.4404 1.6490 3059.2962 0.5205 3065.7678 2.4079 3074.7600 96.0841 3086.6858 108.2552 3094.7850 15.0685 3105.6048 70.6783 3110.2112 45.4688 3129.1902 13.0622 3176.3779 12.7080 3193.9051 12.2699 3209.3370 25.5906 3215.7488 9.1773 > 0.68769 GHz 0.08561 GHz 0.07855 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$