NIST 08031215113D 1 1.00000 -516.46555 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 -0.1117 -0.3270 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 -0.5385 0.8332 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 1.0052 0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 1.6531 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 1.5923 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 0.6571 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 2.9702 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1057 0.9080 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 3.2390 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 2.2270 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -0.1848 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0173 2.7684 0.9843 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 -1.1376 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -1.4263 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5086 0.8764 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 3.7404 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 4.2496 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 2.4797 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1085 0.2058 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 -0.6387 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -0.9932 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 5 12 2 0 8 11 1 0 9 10 2 0 10 8 1 0 8 6 2 0 6 2 1 0 2 1 1 0 1 3 2 0 3 4 1 0 6 4 1 0 4 7 2 0 9 7 1 0 1 13 1 0 2 14 1 0 5 15 1 0 7 16 1 0 9 17 1 0 10 18 1 0 11 19 1 0 11 20 1 0 11 21 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 > 4771-50-0 > B3LYP/6-31G* > 5.6843 debye > -516.465550218 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 90.4635 1.0832 121.0795 0.0607 146.7254 7.3813 181.0222 8.1858 202.0424 3.1203 250.5339 0.1547 272.5162 2.1569 335.9481 0.1162 445.2000 84.9783 445.8688 1.8452 488.5473 0.6684 510.8013 2.9433 518.6693 7.8087 589.9689 5.1231 604.3317 9.8043 643.7689 1.1786 688.4298 0.2449 774.4237 20.0979 791.1521 75.5785 809.0568 30.2667 817.8320 0.4729 871.6234 5.5687 913.7970 0.5233 951.3410 0.3813 979.2387 0.9338 1016.8431 0.4044 1030.9154 6.3373 1075.8264 2.3297 1101.5267 13.1860 1131.4827 52.9382 1176.7341 1.9086 1200.3243 3.0960 1256.5326 4.5788 1284.5685 15.5925 1319.8890 9.3619 1382.1063 4.9865 1402.6605 11.6262 1437.1089 0.7112 1441.9130 5.1411 1461.6712 28.2901 1467.7964 128.4104 1515.7178 7.1956 1529.0161 5.9789 1550.6694 11.0644 1585.0671 85.5393 1649.3993 2.3247 1669.0687 4.6605 1773.8125 293.1840 2888.3785 189.1089 3027.5840 38.8936 3071.8834 26.0789 3129.6543 13.9744 3179.8441 12.3086 3200.0208 23.5154 3239.0203 2.6467 3267.3393 0.1603 3662.3554 68.7565 > 1.79811 GHz 0.76487 GHz 0.53842 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$