NIST 07061520163D 1 1.00000 -512.61330 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3314 0.3835 0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 1.3304 -0.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1199 -0.6896 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 0.8830 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 -0.4391 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 1.7285 -2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 -1.8959 0.5788 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0452 3.1251 -1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 1.1518 -3.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 3.9195 -2.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 3.3346 -3.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 1.9469 -3.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 2.1933 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 -1.1133 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 -1.7580 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 -2.3810 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 3.5893 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 0.0759 -3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8701 4.9971 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3273 3.9541 -4.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3116 1.4823 -4.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 5 1 0 0 0 0 3 1 2 0 0 0 0 4 6 1 0 0 0 0 4 2 1 0 0 0 0 5 4 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 9 1 0 0 0 0 12 21 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 > 827-41-8 > B3LYP/6-31G* > 1.9319 debye > -512.613301116 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 56.6693 0.6826 90.0186 0.6231 116.8522 0.1237 231.4566 11.2548 256.4283 37.9162 311.0723 5.0266 338.8817 1.0020 358.0533 10.0270 416.2018 0.3118 426.5175 40.7305 488.2633 42.0302 529.5447 18.0109 633.4633 0.3493 663.6241 59.6585 673.0355 15.0071 689.8635 34.1231 709.6985 18.1768 741.3191 27.8357 760.3646 51.6675 780.6051 73.1040 800.0638 165.5871 858.5101 0.1203 925.0504 2.5978 967.1115 0.3404 979.4586 16.6303 995.6283 0.1189 1010.8024 22.4456 1017.6620 2.7714 1058.0822 1.5586 1092.6576 8.9088 1111.5671 4.9178 1119.6689 22.1606 1193.8586 0.0642 1207.4661 10.1601 1216.1276 0.0433 1248.4378 4.6101 1313.4971 7.1777 1351.8784 8.7328 1368.5101 0.2111 1443.3249 7.7231 1491.3038 2.2974 1516.7878 19.6650 1532.0856 29.3948 1557.1405 163.6267 1622.0973 53.8595 1640.1825 7.0706 1666.6880 12.4198 1682.7105 107.9881 3181.3774 5.9063 3188.0393 0.1839 3197.3314 18.7497 3205.7540 30.8956 3213.6284 15.9287 3274.4031 1.3326 3526.8237 8.0884 3624.0815 9.9415 3667.9562 55.5640 > 3.18175 GHz 0.49086 GHz 0.43217 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$