NIST 07091408443D 1 1.00000 -502.02672 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 25 0 0 0 0 0 0 0 0999 V2000 -0.3214 -0.5024 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 0.8140 1.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 -1.1353 0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 -1.0957 2.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 -0.5739 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 1.6065 1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 -1.0369 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1755 -2.4591 2.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 0.2187 -1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 0.1131 -2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -1.6274 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 -0.2166 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 2.5587 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 1.7997 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2935 1.1391 2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 -1.7604 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 -0.0317 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 -1.2874 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 -2.5792 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4438 -3.0589 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -2.8174 3.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 1.2704 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -0.1499 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 0.6843 -3.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 -0.9284 -2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 0.5002 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 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 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 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. > 2014-07-09 > 43083-12-1 > B3LYP/6-31G* > 1.0794 debye > -502.026716863 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 55.2238 2.2031 78.2149 0.5735 95.3720 0.3265 105.0299 2.6997 108.4243 1.7783 129.0470 0.1255 161.0736 1.3522 182.6889 9.6213 185.6908 1.8377 242.7794 1.7761 250.2546 2.3795 287.6354 4.4822 312.4191 0.3978 337.0140 2.6416 402.1033 4.5425 409.0171 10.7547 539.2664 7.3974 569.2167 2.1538 663.9995 2.7172 754.0969 0.4950 761.2229 2.4588 866.4478 11.4184 918.3816 19.6386 998.7312 16.7849 1008.4518 113.7343 1058.6509 6.6944 1076.4066 91.2413 1107.3596 194.2943 1118.8080 99.2517 1143.4116 75.7516 1181.6801 12.7365 1187.5368 21.1992 1188.3895 15.2497 1191.3786 40.4593 1204.1861 114.9751 1226.2623 2.6114 1238.1868 40.9269 1266.7188 122.2833 1290.8405 45.3144 1337.0056 17.3847 1352.8633 23.9942 1418.2609 13.7781 1441.0593 1.1751 1483.8074 0.6007 1494.2878 3.0821 1497.7409 1.7988 1507.7327 0.3676 1514.9615 1.7179 1522.8657 2.6475 1524.2663 1.1488 1528.2445 1.6790 1529.6936 7.4825 1538.5519 6.4943 1539.5512 8.6751 1543.6887 4.8481 1544.1017 3.5521 3029.0882 50.5461 3031.0837 43.4492 3038.6230 30.5016 3054.1218 19.7881 3058.5589 44.7767 3063.6321 26.4192 3084.6864 12.5611 3093.5317 21.0293 3096.3524 21.0566 3111.0044 46.6300 3111.7942 54.0370 3117.1581 56.9073 3130.2509 32.8826 3137.4536 28.8061 3149.4406 30.3805 3149.8893 23.0121 > 1.53635 GHz 0.89741 GHz 0.85939 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$