NIST 06051417113D 1 1.00000 -288.80655 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 -0.3219 -1.5568 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 -0.6999 -0.5409 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 -2.3925 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 -1.4816 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 -2.0262 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 -0.9727 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -0.1919 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 0.0271 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 -3.1828 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -2.2479 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 -1.6499 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5695 -0.5088 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 -2.4830 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5770 -0.5733 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 0.8762 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 -0.2645 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 6 7 1 0 1 3 2 0 3 5 1 0 5 6 2 0 6 2 1 0 1 2 1 0 2 8 1 0 3 9 1 0 4 10 1 0 4 11 1 0 4 12 1 0 5 13 1 0 7 14 1 0 7 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. > 2014-06-05 > 625-84-3 > B3LYP/6-31G* > 1.9383 debye > -288.806547783 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 100.2328 0.0107 114.0081 0.2298 181.7046 3.5318 254.6731 0.6729 286.3246 0.0000 392.6680 1.1154 432.6506 48.9408 602.8953 0.0584 636.8229 0.0002 648.1136 9.4702 701.1721 0.2491 781.0213 63.0975 831.7068 0.0005 980.5866 0.1783 990.1206 3.0132 1023.2841 0.5483 1034.1760 0.6995 1070.2597 13.8814 1073.5743 0.0109 1080.7631 3.2643 1215.4676 12.5649 1287.0511 3.7464 1297.9560 9.6548 1438.7144 9.4728 1441.7380 0.7224 1451.1042 11.1166 1465.8823 18.1094 1510.6024 1.3896 1510.9506 10.5257 1527.4739 2.3879 1531.2070 4.3211 1568.1208 4.3215 1658.9490 15.4185 3021.9813 84.1119 3023.9545 44.2461 3063.1610 0.0966 3063.5534 65.3512 3131.2981 11.7496 3131.4628 16.1066 3244.2087 12.2366 3259.1019 7.7139 3647.2963 33.6245 > 6.29611 GHz 2.00528 GHz 1.55034 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$