NIST 06301518553D 1 1.00000 -610.54996 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 1.8654 1.4558 2.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 2.0635 3.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 2.4031 4.2601 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 2.2397 2.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 1.2546 2.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 2.8205 3.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 1.8275 1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 3.2262 5.0858 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2050 2.9656 3.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 1.9780 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6901 2.5521 2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2281 1.5476 0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 2.2105 2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 0.7641 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 0.6231 3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 1.3819 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 3.5926 5.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 3.4114 4.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7454 2.6784 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1794 1.7087 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 6 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 4 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 7 2 0 0 0 0 10 12 1 0 0 0 0 11 10 1 0 0 0 0 11 19 1 0 0 0 0 12 20 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. > 2015-06-30 > 2150-46-1 > B3LYP/6-31G* > 3.4345 debye > -610.549955443 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.8262 3.1416 98.3411 6.0828 136.3346 0.1768 146.8899 0.8654 150.8151 3.2979 201.0435 0.0156 306.0475 27.3067 306.2560 84.1323 313.2520 7.7427 371.2865 31.9032 388.0862 82.0255 392.2142 8.7818 402.7595 5.5204 452.9286 2.9701 483.6901 0.0214 545.2067 24.2598 561.2976 16.6996 691.0779 2.0286 696.8411 5.4022 780.9933 0.5980 787.1955 62.9902 808.3949 46.3792 819.0361 2.7845 893.9063 2.3955 920.5816 7.5102 944.3116 9.0688 1014.7931 11.7757 1105.0198 96.3370 1169.5665 36.4730 1185.5853 0.8021 1204.9512 28.3297 1220.1240 222.2696 1220.6571 85.4517 1252.0759 335.5735 1314.9321 72.6989 1322.9584 164.4329 1347.7229 251.4861 1390.1866 14.1139 1490.7124 7.6759 1503.4369 20.5863 1511.2382 5.3112 1526.1232 9.9850 1554.3505 138.6590 1651.0993 70.5725 1684.2413 1.4552 1810.8630 233.1807 3071.7545 41.2958 3144.5687 23.6784 3165.1450 18.9976 3176.0191 19.1509 3182.1020 16.9758 3255.8722 1.2180 3738.0934 36.8978 3757.8896 43.3543 > 1.43750 GHz 0.70236 GHz 0.47327 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$