NIST 06201418463D 1 1.00000 -457.88408 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 15 0 0 0 0 0 0 0 0999 V2000 -7.2591 -1.9754 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7410 -0.9002 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2524 -2.3642 -1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4553 -0.7182 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1392 -1.5964 -1.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1308 -3.4175 -2.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3656 -4.5597 -2.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0392 -4.5596 -2.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3077 -5.4351 -2.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -2.4058 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2581 -0.3432 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6678 -0.0412 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1185 -3.8082 -2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6732 -3.0160 -3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 -3.6852 -3.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 4 2 2 0 2 1 1 0 1 3 2 0 3 5 1 0 4 5 1 0 1 10 1 0 2 11 1 0 4 12 1 0 6 13 1 0 6 14 1 0 8 15 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. > 2014-06-20 > 13493-97-5 > B3LYP/6-31G* > 4.5513 debye > -457.884080966 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 43.6484 1.0791 51.5959 0.6554 122.7530 18.5322 184.3065 3.3480 282.0354 3.4255 364.9084 2.1662 391.0446 2.3631 612.1443 4.5693 622.4218 7.7415 674.8168 17.6043 748.3637 27.4773 763.9077 31.5101 827.5833 15.6322 877.6873 1.4836 901.2316 6.3641 933.1813 8.9316 983.5326 12.3850 1013.9454 75.1871 1038.4623 4.8503 1046.9500 41.9405 1117.4096 30.6187 1157.2451 286.4614 1190.9700 17.8277 1258.2357 3.6433 1267.1270 40.9665 1329.9104 78.5876 1406.9338 26.3149 1437.4050 2.2877 1449.3264 4.9098 1509.2353 6.5664 1547.1473 15.3212 1655.7399 1.3053 1872.7280 414.2921 2988.8747 58.1995 3055.3610 30.7711 3152.3244 8.9919 3266.8104 2.9112 3278.1083 0.7410 3305.1704 0.6989 > 4.24469 GHz 0.92261 GHz 0.82417 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$