NIST 07061523143D 1 1.00000 -480.54838 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 24 0 0 0 0 0 0 0 0999 V2000 5.9679 2.6368 -1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3055 1.7652 -3.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8383 1.9453 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 1.1582 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 2.0308 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6426 0.4705 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 1.0279 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8302 1.3559 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7394 0.5883 1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 -0.3117 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 0.2622 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -0.4188 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7511 3.4001 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0449 3.1705 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1641 1.2598 -2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5905 1.0453 -3.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7438 2.6345 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 1.5505 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 1.4496 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 0.0632 2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 -0.8271 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 0.1827 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -1.0207 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 3 2 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 4 1 0 0 0 0 7 18 1 0 0 0 0 8 5 1 0 0 0 0 8 19 1 0 0 0 0 9 8 2 0 0 0 0 9 20 1 0 0 0 0 10 6 2 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 7 1 0 0 0 0 11 22 1 0 0 0 0 12 10 1 0 0 0 0 12 23 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 > 118-31-0 > B3LYP/6-31G* > 1.4633 debye > -480.548383071 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 93.1651 0.1574 105.7593 0.1911 176.3892 0.8095 195.8154 1.3316 236.7194 27.9792 316.2123 17.9008 341.6915 5.3650 436.8742 4.2771 443.5178 2.8154 481.3670 0.4849 496.3956 5.9877 521.7736 1.2039 563.2988 2.2433 603.4884 1.2412 665.5751 0.8793 715.3808 4.1363 751.8010 3.3343 795.5113 35.3035 804.0816 18.5466 818.0661 28.4398 860.8757 19.5683 882.3567 10.9925 902.7017 5.9410 920.1464 7.4013 933.4191 201.1983 956.6222 0.6847 975.3647 1.0160 990.5397 0.1232 1043.0319 5.5832 1065.4085 6.0402 1093.0714 30.2421 1107.2043 5.6514 1172.6554 0.9012 1178.5141 1.2600 1197.4496 3.9945 1202.2141 2.1320 1249.1954 3.9338 1268.0613 0.2460 1299.2231 2.8856 1382.1811 10.6759 1392.7852 6.1437 1404.3113 0.8643 1419.9266 2.7073 1437.3840 3.8629 1489.8047 0.3501 1508.2976 0.0555 1525.1468 4.0217 1565.8816 7.0361 1633.6354 0.2121 1656.4589 5.7620 1680.3750 0.0392 1706.9320 17.5063 3060.3425 40.2282 3098.1261 20.2329 3172.5141 10.6077 3178.0729 1.0129 3183.0558 12.8573 3187.9815 6.9650 3201.4761 32.4503 3203.6451 38.8836 3211.1294 19.9199 3457.6518 0.9718 3539.3876 0.1925 > 1.37642 GHz 0.91320 GHz 0.57465 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$