NIST 08101209303D 1 1.00000 -327.15460 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 17 0 0 0 0 0 0 0 0999 V2000 52.0709 29.5478 -0.6172 N 0 0 0 0 0 0 0 0 0 0 0 0 51.1149 29.9092 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8375 30.5036 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2507 29.7318 1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 53.3558 28.9848 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2442 31.5936 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4648 30.0341 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9394 29.8086 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 50.0192 30.8852 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 49.1187 29.6788 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 53.1928 28.4959 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 53.6340 28.2129 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 48.2705 31.9228 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 49.1202 31.2123 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 49.9036 32.4673 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 55.4095 29.5619 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 54.6297 30.5539 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 54.2017 30.7788 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 2 0 3 6 1 0 5 7 1 0 1 8 1 0 3 9 1 0 3 10 1 0 5 11 1 0 5 12 1 0 6 13 1 0 6 14 1 0 6 15 1 0 7 16 1 0 7 17 1 0 7 18 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 > 5129-72-6 > B3LYP/6-31G* > 3.4494 debye > -327.154597005 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.9658 1.4594 43.0019 3.2479 99.4495 3.0669 199.6373 0.7250 222.1503 3.8108 260.0909 6.2821 327.1948 15.2003 380.1657 6.6570 432.2528 68.2367 468.5179 19.6156 603.2804 3.5608 692.2544 0.9709 781.5038 3.4429 813.0492 4.3316 903.5477 2.8196 910.0967 5.2002 1012.9575 0.4595 1068.4386 9.0776 1102.6510 5.7242 1109.4954 1.4162 1137.7170 1.8024 1183.9222 3.4614 1241.3096 133.0016 1306.5141 10.8784 1341.1665 32.3342 1393.3141 17.3479 1412.5963 2.3274 1435.3783 4.4049 1437.1117 7.1432 1500.1326 3.8308 1504.2893 14.1959 1521.7638 16.9724 1524.8830 8.4813 1531.9674 5.1033 1537.1487 4.3971 1561.3920 209.1952 1780.0996 190.4366 3037.4177 22.5920 3048.7081 25.0757 3059.6839 61.0482 3060.6191 7.4454 3071.9132 24.3346 3109.7903 25.0794 3123.5159 35.3278 3132.0151 25.0021 3145.9442 15.6408 3152.4712 16.1417 3621.4109 13.6661 > 5.84599 GHz 1.30391 GHz 1.25575 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$