NIST 07061519123D 1 1.00000 -882.21863 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 19 0 0 0 0 0 0 0 0999 V2000 1.1689 -0.2586 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5827 -0.7980 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -0.9242 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 0.1744 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 0.0872 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7353 -1.1337 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 -2.2495 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5535 -2.1287 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 1.3653 1.5785 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8983 1.1624 1.4682 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0662 -1.2337 0.8664 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 -3.4237 0.3800 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 -3.2253 0.4893 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 -0.1024 -0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.9117 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 0.7389 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 -0.1206 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 -1.7798 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 -0.9866 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 14 19 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. > 2015-07-06 > 653-31-6 > B3LYP/6-31G* > 1.6583 debye > -882.218625683 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 32.3637 1.3896 67.8125 0.1031 99.1052 5.5970 134.1707 0.0222 153.0984 0.7452 191.1945 1.6778 246.0086 0.6597 261.7679 0.8514 268.7996 0.9119 289.5032 22.8501 293.2219 2.6139 304.9871 0.9133 334.4749 88.4889 363.6615 30.5782 392.5685 0.1520 397.1882 4.6133 448.1411 0.0686 484.6426 2.0145 568.0332 0.1222 577.9797 1.1937 616.0578 10.0029 622.9990 0.0748 687.0813 10.3010 731.6525 0.1032 808.1353 1.5844 973.6964 114.6120 986.1391 84.1150 1024.0610 12.1447 1074.4020 167.3327 1097.5484 56.3310 1155.4526 68.0264 1167.6289 22.1572 1198.6248 32.3560 1311.4883 6.9781 1326.8658 1.9571 1347.3963 8.0826 1358.6025 11.0998 1412.4469 15.2801 1434.6558 53.0526 1463.7451 1.9629 1518.0485 2.5139 1539.6532 5.3355 1545.0414 322.2417 1557.1075 185.3598 1672.2225 2.0158 1687.8300 18.6148 3011.5067 46.7550 3073.9330 18.6097 3110.2208 9.0920 3130.5279 21.0219 3741.9225 16.3435 > 0.95658 GHz 0.48117 GHz 0.33295 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$