NIST 08091210373D 1 1.00000 -766.28352 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 31 0 0 0 0 0 0 0 0999 V2000 2.2163 1.3503 -0.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 0.0282 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 0.1886 0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 -0.6031 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 2.1414 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 1.1890 -0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -1.9524 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 0.1396 2.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 3.0212 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 -2.5605 1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 -0.4662 3.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 4.2892 -1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 2.5677 -2.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 -1.8172 2.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 5.1003 -2.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 3.3788 -4.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 4.6451 -3.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 -0.5839 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 2.7251 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 -2.5278 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 1.1906 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 -3.6097 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 0.1142 3.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 4.6421 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 1.5884 -2.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 -2.2872 3.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 6.0855 -2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 3.0257 -5.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 5.2768 -4.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 5 9 1 0 3 6 1 0 6 5 1 0 5 1 1 0 1 2 1 0 3 2 1 0 4 7 1 0 7 10 2 0 10 14 1 0 14 11 2 0 11 8 1 0 4 8 2 0 9 12 1 0 12 15 2 0 15 17 1 0 17 16 2 0 16 13 1 0 9 13 2 0 2 18 1 0 5 19 1 0 7 20 1 0 8 21 1 0 10 22 1 0 11 23 1 0 12 24 1 0 13 25 1 0 14 26 1 0 15 27 1 0 16 28 1 0 17 29 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. > 2012-08-09 > 23888-15-5 > B3LYP/6-31G* > 1.5427 debye > -766.283523573 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.5932 0.1592 24.6990 0.1830 51.3077 0.1596 54.8734 0.5548 131.5662 0.0076 136.2078 0.0114 247.0041 4.5175 255.5964 0.1724 274.7080 0.0668 321.7365 3.6810 331.4914 0.4320 411.1264 0.6465 415.4450 0.3204 415.6736 0.0277 516.7066 3.4030 546.1423 0.9645 632.0030 0.0025 633.2530 0.2151 644.8131 1.6990 657.5811 30.3789 707.5474 23.2779 708.6288 25.9014 715.6258 1.4041 748.4760 7.6972 771.6500 27.3652 772.2607 51.7575 858.4046 6.8236 859.1273 0.3259 860.4426 0.2931 866.4015 5.6877 892.5881 0.3981 924.0169 6.9629 931.5816 8.5294 968.5374 0.3418 969.6105 0.0352 973.8170 39.1837 999.0799 0.2623 999.8894 0.5395 1019.6573 9.8817 1019.8400 9.4600 1020.3150 2.6026 1054.5172 42.3717 1057.7324 7.7247 1077.6433 51.4161 1083.5039 205.3977 1118.9552 0.2780 1124.1610 61.0571 1194.4341 0.2576 1194.5154 0.1221 1209.2382 13.5745 1210.8270 0.1864 1238.4435 54.2313 1243.3181 0.6417 1335.3695 3.0643 1343.5314 82.3644 1344.7780 4.0752 1367.3746 2.8147 1367.4247 1.0547 1369.6762 18.2977 1415.7071 123.8519 1439.8240 1.5136 1505.3225 32.3241 1509.0096 0.9384 1547.9216 2.5493 1548.3385 0.4392 1650.3947 1.0465 1650.6745 0.0680 1667.1269 2.1088 1667.4741 0.1657 3033.1768 6.5206 3035.5229 89.6153 3181.7925 3.2162 3182.1760 3.4999 3189.0347 2.3672 3189.1845 1.6375 3199.6399 23.4416 3199.9129 23.7611 3210.3415 50.0165 3210.5910 11.8971 3221.0949 7.4522 3222.0097 6.8403 > 1.61144 GHz 0.20187 GHz 0.19881 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$