NIST 07181401293D 1 1.00000 -369.83213 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 -2.9041 -0.1703 -0.3493 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 -0.0139 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 -1.4242 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 0.7846 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 -1.5572 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 1.1676 1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 -0.5717 -1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 1.6837 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 0.6518 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 0.7503 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 -0.6268 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 0.5648 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 -2.0203 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 -1.8817 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 0.2361 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7702 1.7174 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0541 -1.4803 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 -2.5837 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 1.9469 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 0.3256 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 -0.2424 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 -1.1113 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 2.5059 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 2.1297 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 0.2850 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 1.1837 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 5 7 1 0 7 9 1 0 9 8 1 0 8 6 1 0 6 4 1 0 2 4 1 0 1 10 1 0 1 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 8 24 1 0 9 25 1 0 9 26 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. > 2014-07-18 > 5452-37-9 > B3LYP/6-31G* > 1.3399 debye > -369.832127557 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 118.5068 0.0879 136.0885 1.4940 212.1698 0.6047 220.7214 0.3135 281.0718 27.6062 286.3147 9.0055 286.7902 9.1174 355.7353 0.1682 363.3668 1.9231 420.7603 6.7248 469.5976 1.4747 489.1060 1.3742 555.9825 3.7882 703.8646 3.1326 781.9253 0.1125 792.8682 5.0373 833.5487 24.7904 835.9868 0.3834 891.9719 0.6729 903.6257 93.7451 964.0895 14.4536 979.5347 1.0517 994.4940 0.0243 1003.9521 9.6702 1033.3115 7.2431 1088.6888 0.0060 1094.4977 6.5734 1109.6285 0.3191 1120.4357 0.1591 1137.6189 0.1497 1176.3309 2.1602 1215.4850 0.0027 1267.1556 0.4959 1273.5959 0.5217 1285.5671 1.6272 1288.2700 0.6625 1317.0524 0.1984 1327.5178 0.7037 1366.9752 5.4535 1379.9631 0.0596 1389.2800 0.0401 1396.6331 8.9440 1404.4946 0.4208 1410.8206 0.4523 1419.8619 6.2040 1443.9421 3.2019 1456.4076 4.2052 1509.4496 0.0190 1512.4193 2.1518 1522.1165 2.4712 1524.2120 2.2226 1526.0163 5.8682 1533.7856 4.5749 1550.4690 8.0599 1694.7065 34.4241 2958.1595 66.6157 3003.9788 37.3592 3007.6342 45.3563 3011.7891 11.3038 3027.2312 19.2661 3029.5922 7.0478 3040.2143 28.0160 3043.8187 22.8720 3055.9811 68.0119 3061.3331 0.6102 3065.4066 68.3691 3067.3006 49.2176 3070.6172 65.6243 3075.9624 58.0391 3092.2878 87.8523 3449.0286 5.2725 3533.4407 2.6970 > 2.12968 GHz 1.31680 GHz 0.96525 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$