NIST 06191406363D 1 1.00000 -550.07137 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 6.3261 1.8653 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8264 0.6167 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 2.0383 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 0.9736 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6217 -0.2687 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 1.1626 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9998 -0.4576 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2900 0.4262 -0.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7060 -0.6821 0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9992 1.3882 -0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 2.2028 -0.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0146 2.6663 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5136 2.9905 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -1.0893 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 0.2650 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4395 -1.4055 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 4 6 1 0 6 11 2 0 8 9 2 0 8 10 2 0 1 2 1 0 2 7 2 0 7 5 1 0 5 4 2 0 4 3 1 0 1 3 2 0 1 12 1 0 3 13 1 0 5 14 1 0 6 15 1 0 7 16 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. > 2014-06-19 > 555-16-8 > B3LYP/6-31G* > 2.5029 debye > -550.071368396 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 55.4603 1.1341 82.8884 6.3097 162.4603 2.6057 169.5278 8.4132 276.8371 1.9916 292.0295 6.4773 340.5088 4.1469 425.1736 0.2481 480.5700 2.9178 517.2701 5.4466 545.5965 2.2375 639.7507 0.4155 693.5613 8.3571 697.9718 6.7099 752.3025 26.6207 825.7170 102.8411 860.6808 6.2198 877.7952 24.6433 879.7239 4.6528 987.8069 0.6800 1004.5722 0.2821 1033.1639 4.3146 1034.4995 0.4270 1126.3783 27.8224 1131.1940 5.6961 1196.4887 11.7276 1225.8170 77.4098 1326.9096 10.1829 1378.2225 32.4794 1399.1405 284.5449 1426.3649 19.7030 1465.9771 1.4464 1534.0890 0.2879 1623.0222 103.6644 1655.7814 10.1474 1673.4671 107.0656 1806.6257 208.7678 2930.4340 125.1246 3194.3576 5.8241 3224.6715 0.8878 3252.9209 1.1294 3253.5750 1.3613 > 3.64416 GHz 0.58742 GHz 0.50587 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$