NIST 08091210383D 1 1.00000 -631.17374 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 7.8769 3.5256 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3121 2.9263 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 2.4983 -1.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3379 1.7917 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7219 4.6729 0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 0.4895 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 2.0364 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3724 5.2271 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9302 -0.5493 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 0.9986 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 -1.8137 0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5503 -0.2885 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 -1.3870 0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0407 3.8551 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4020 2.7233 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 3.7335 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1306 2.1275 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4243 4.3697 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8751 0.2766 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5813 3.0395 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0420 6.0403 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6151 5.6508 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9600 4.4936 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 1.1904 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6361 -2.3853 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 -1.1191 0.1960 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 1 0 5 8 1 0 9 11 1 0 12 13 1 0 4 6 1 0 6 9 2 0 9 12 1 0 12 10 2 0 10 7 1 0 4 7 2 0 1 14 1 0 1 15 1 0 2 16 1 0 3 17 1 0 5 18 1 0 6 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 8 23 1 0 10 24 1 0 11 25 1 0 13 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. > 2012-08-09 > 51-43-4 > B3LYP/6-31G* > 3.2607 debye > -631.173738681 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 33.0869 1.4031 62.0535 0.6063 90.2725 1.7774 117.8581 2.8137 162.1463 0.6639 192.0065 0.6490 209.6834 72.6486 232.7922 105.5057 254.2031 2.6388 271.8811 2.6525 305.6875 51.8939 311.4892 7.5892 344.4162 54.5153 358.4147 30.0731 415.9310 2.6025 435.4347 66.3844 463.4128 13.1786 476.8588 5.6896 552.9626 8.8778 576.8926 26.8397 612.0749 5.9704 641.4942 13.0491 705.9279 2.2287 772.4220 22.4973 801.0549 17.8637 806.8403 11.2669 833.5630 90.8406 896.2921 11.6473 910.5375 9.4329 915.3038 7.1843 984.3005 14.9167 1004.7373 9.7693 1048.3285 40.1824 1077.2311 63.0220 1134.3693 102.4834 1149.7114 39.1211 1161.5328 24.3008 1180.2125 55.5051 1187.3735 41.9381 1201.9625 6.0913 1223.6658 35.0031 1260.9173 14.2009 1282.5963 42.3987 1322.3393 41.7952 1326.3592 90.5872 1344.7427 168.8344 1364.1190 120.7159 1382.7173 22.1401 1422.9047 36.6688 1434.8034 0.3026 1482.3378 8.3979 1508.3857 33.6022 1516.3663 3.5958 1517.0133 5.0037 1533.4133 13.7535 1546.2127 11.1074 1563.0679 145.2924 1660.7141 39.7898 1678.7388 7.7318 2937.8910 36.4518 2948.8978 121.5539 3009.2093 50.4302 3064.8385 20.5971 3066.7510 58.1865 3114.5751 40.1245 3168.1399 18.6480 3192.6022 12.6353 3224.1430 1.0106 3507.9610 2.6695 3717.1714 84.5407 3743.7819 15.6565 3772.4617 65.9104 > 1.78005 GHz 0.35370 GHz 0.33315 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$