NIST 08031214553D 1 1.00000 -369.84128 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 -0.2407 1.1740 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 0.2342 -0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 0.2528 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 0.4661 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 0.0119 2.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 -0.8133 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 0.4479 -2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2498 -0.5963 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 -0.6423 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 1.0926 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 0.9366 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 2.2305 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6959 1.2439 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 1.4603 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -0.8785 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 -0.1569 3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 0.8573 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 -1.8039 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9278 -0.7604 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9165 0.4302 -3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 -0.4501 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 1.3252 -2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 -0.3844 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 -1.5749 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 -1.4535 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7283 0.2946 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 4 7 1 0 2 3 1 0 3 6 1 0 6 9 1 0 9 8 1 0 8 4 1 0 2 4 1 0 1 10 1 0 1 11 1 0 1 12 1 0 3 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 8 24 1 0 9 25 1 0 9 26 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. > 2012-08-03 > 669-81-8 > B3LYP/6-31G* > 0.4465 debye > -369.841278572 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 80.4468 0.3019 137.6653 0.0038 192.2572 0.5159 225.2235 0.6952 238.9894 0.1806 258.2546 0.9893 313.9839 1.7105 348.0315 0.1268 415.3253 0.2319 417.0256 0.0316 430.5224 0.5058 461.6647 0.0070 504.3101 1.8602 505.5526 0.5239 557.3980 0.1155 744.4666 9.2152 835.2897 4.5360 849.4116 1.3641 875.7424 0.0158 924.5189 0.3591 961.3499 9.9798 970.2443 6.3985 997.9785 0.8061 1037.9197 14.0882 1069.2518 14.3148 1079.2572 1.6781 1098.0602 11.4845 1107.9151 7.7615 1138.2914 5.1309 1159.2790 7.6424 1193.9310 4.7416 1198.8858 6.8974 1240.5600 25.0835 1249.2196 0.3382 1287.8360 3.9983 1314.9061 6.7690 1354.4556 4.8417 1355.2362 2.7845 1364.6669 47.9948 1401.0201 1.6220 1410.5325 13.3624 1410.7199 4.4352 1421.9571 5.8977 1433.1694 10.2265 1437.4304 5.0761 1487.3802 0.2998 1502.9142 0.9435 1511.6062 1.5139 1520.5401 12.3705 1522.7439 5.3065 1527.9560 1.4641 1533.6006 2.5618 1534.7615 4.9245 1541.0275 5.1994 1562.3610 6.6378 2874.0893 7.4759 2884.3186 100.5517 2926.3077 108.7997 3024.7020 28.1925 3033.3671 25.5822 3034.8018 17.1064 3054.3102 33.2294 3055.0758 20.0089 3070.8454 52.2018 3076.4342 33.6360 3082.3711 58.2215 3119.8147 24.7857 3119.8657 23.4867 3123.0668 52.7534 3130.2793 1.2805 3137.5600 66.4546 3164.1432 23.6376 > 1.98380 GHz 1.62493 GHz 0.96064 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$