NIST 06221413083D 1 1.00000 -781.83600 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 6.2804 1.8759 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8033 0.5983 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 -0.5003 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.3166 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 0.9488 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9103 2.0253 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4033 3.2475 -0.9239 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2822 0.4979 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9112 -0.8952 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0311 1.4470 -0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4399 -1.4067 1.2752 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5994 -1.7648 -0.8720 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2373 -0.8137 0.2009 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9447 2.7265 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3257 -1.4904 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8918 -1.1655 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 1.1139 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 2 8 1 0 8 9 1 0 8 10 2 0 9 11 1 0 9 12 1 0 9 13 1 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 1 14 1 0 3 15 1 0 4 16 1 0 5 17 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. > 2014-06-22 > 708-64-5 > B3LYP/6-31G* > 3.2913 debye > -781.836000052 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.2850 0.0039 59.6073 0.8764 136.2933 0.3493 142.1200 1.5987 221.5974 3.0088 232.0346 0.5329 252.0665 2.0567 303.8633 1.2120 388.6256 2.8336 424.3319 3.5976 441.2463 0.0481 487.0218 3.3611 504.5872 5.2359 531.3365 6.0127 558.1052 0.0126 610.4937 7.7419 671.5719 22.1644 677.0343 3.8063 739.6252 26.7990 761.0900 44.1233 811.5059 4.2256 858.8847 81.0636 911.8266 11.2336 925.5357 3.9458 980.2073 0.4523 1020.0767 1.6816 1025.6495 29.6479 1116.5550 3.6421 1168.0240 132.3528 1185.0445 250.9229 1205.9730 8.3758 1243.6537 221.9092 1285.5626 261.2107 1319.7097 10.9169 1358.2789 2.1479 1376.2699 10.2277 1491.0830 68.2910 1535.8234 40.8644 1645.2688 40.4784 1663.1604 22.3585 1802.2650 183.2697 3208.4369 6.5987 3228.5109 3.5025 3243.7720 3.9375 3254.6927 1.0552 > 1.78235 GHz 0.45509 GHz 0.38770 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$