NIST 08101209293D 1 1.00000 -625.28002 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 6.3331 1.8887 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8655 0.6344 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9614 2.0758 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 -0.4287 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3282 0.4339 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 -0.2426 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 1.0192 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -1.4016 0.1592 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 1.1806 -0.5785 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8641 -0.6186 0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 -1.1898 0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 -2.5162 0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0021 2.7229 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 3.0490 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -1.4078 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9324 1.3413 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 2.0898 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 5 10 2 0 6 8 1 0 7 9 1 0 8 11 2 0 8 12 2 0 1 2 1 0 2 4 2 0 4 6 1 0 6 7 2 0 7 3 1 0 1 3 2 0 1 13 1 0 3 14 1 0 4 15 1 0 5 16 1 0 9 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. > 2012-08-10 > 3011-34-5 > B3LYP/6-31G* > 7.0687 debye > -625.280015772 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.2289 0.6811 90.6294 1.9889 150.7457 2.5698 153.3958 0.3004 189.2049 4.8383 263.8127 1.5594 338.2794 0.3880 351.7394 3.7928 401.2661 4.7082 427.2187 5.7720 430.0355 81.6779 462.8628 40.6882 540.6933 17.0542 579.1003 20.8110 633.8407 23.2681 682.4078 17.1687 703.2925 5.4221 775.1674 3.8985 819.1101 40.4545 823.0785 2.2365 833.4476 21.9953 944.0125 5.4266 970.4309 47.6678 973.9597 4.8914 1032.9228 0.8126 1096.3250 59.3504 1166.4612 48.4688 1204.2879 1.1436 1237.8878 193.9064 1311.6147 34.7521 1340.8978 147.4551 1384.7719 131.3996 1409.2095 163.5755 1436.9359 4.2112 1477.9868 6.2059 1553.3878 15.9309 1630.0316 103.9540 1635.2418 47.3837 1681.1546 322.2500 1803.6374 216.6832 2913.8858 137.4107 3177.6853 9.2290 3196.2550 7.9428 3250.1179 8.8357 3728.6100 71.2798 > 1.51733 GHz 0.72248 GHz 0.49533 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$