NIST 08031215103D 1 1.00000 -515.50035 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 6.3152 1.9005 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8849 0.6229 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 2.0475 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2147 3.0641 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0186 -0.4666 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2412 0.4567 -0.4825 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6239 -0.2651 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5747 -1.7870 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 0.9773 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6325 -2.7316 0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7656 -2.0827 0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5132 3.0285 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 3.3121 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8362 2.8553 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6278 3.9623 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6122 -0.4253 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8322 1.2713 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 -1.1080 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 1.1249 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1355 -3.5421 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 6 1 0 5 8 1 0 8 10 1 0 8 11 2 0 1 2 1 0 2 5 2 0 5 7 1 0 7 9 2 0 9 3 1 0 1 3 2 0 3 12 1 0 4 13 1 0 4 14 1 0 4 15 1 0 6 16 1 0 6 17 1 0 7 18 1 0 9 19 1 0 10 20 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 > 4389-45-1 > B3LYP/6-31G* > 1.3589 debye > -515.500352277 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 76.6172 0.5234 111.1388 0.3475 198.0150 12.1334 205.0019 1.5389 234.5952 1.7258 274.8809 2.2330 330.7436 87.9513 361.0830 57.0314 386.6614 45.1595 426.0401 10.8700 465.8670 4.1718 501.4811 2.2228 553.2605 9.5959 559.3236 7.0045 606.1341 106.6295 632.8542 49.0186 634.8732 35.6924 705.0843 39.5511 734.0991 11.2605 764.1035 71.4302 813.0609 1.7781 858.7132 3.7588 888.3743 0.5634 936.0188 0.1038 963.1145 0.4019 1026.5916 3.0642 1076.3281 1.6222 1108.7756 155.3099 1130.7772 11.7050 1188.9333 148.7945 1208.9977 129.4374 1238.7536 110.0723 1308.2825 0.0669 1338.7005 7.9081 1380.1742 58.6886 1412.0682 70.9441 1443.0781 13.2614 1490.2613 54.3128 1514.2595 6.9988 1517.0134 5.1454 1538.3365 9.1873 1624.8193 93.4282 1649.8376 76.4598 1680.0975 201.1796 1772.9367 258.8290 3018.0237 37.2678 3065.2644 24.7304 3129.6714 13.1977 3176.7566 17.5517 3208.2132 15.2558 3236.7689 5.1926 3534.3046 103.2712 3692.6228 61.0445 3702.9132 69.4001 > 1.91948 GHz 0.91860 GHz 0.62395 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$