NIST 08061409233D 1 1.00000 -1356.81728 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 32 0 0 0 0 0 0 0 0999 V2000 -0.9381 0.1020 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 0.1496 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 0.8096 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 0.0269 0.2387 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 1.2224 0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 -0.7950 1.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 -0.7707 -1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 2.1493 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7294 -1.9363 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1478 -1.5457 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0642 1.6591 2.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 -0.7101 1.9671 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 0.6825 1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4090 1.3712 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -0.9330 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 0.6099 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 1.1863 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 -0.3528 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 3.0912 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 2.3066 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -2.5693 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 -2.4645 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7609 -2.4466 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -0.9182 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 -0.9915 -2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 2.4035 2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 0.7158 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 1.5064 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0980 0.2197 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 1.4048 2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1997 2.1261 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 1.8844 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7154 0.6502 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 6 2 0 4 7 1 0 5 8 1 0 7 9 1 0 8 11 1 0 9 10 1 0 12 13 1 0 13 14 1 0 1 15 1 0 1 16 1 0 2 17 1 0 2 18 1 0 8 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 11 27 1 0 11 28 1 0 13 29 1 0 13 30 1 0 14 31 1 0 14 32 1 0 14 33 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. > 2014-08-06 > U289946 > B3LYP/6-31G* > 2.0260 debye > -1356.81728282 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.9343 0.2265 20.2650 0.5779 27.0045 0.6290 37.7022 0.7160 45.8422 0.4558 65.7922 0.5150 67.9057 1.1481 85.8588 1.7855 95.2804 2.1896 162.6693 2.6719 164.7074 6.5029 198.7493 6.7875 219.0941 2.1657 232.7416 1.1003 244.3866 1.2720 273.0878 3.5932 276.8547 1.1961 293.4356 1.1130 306.6858 8.2852 356.6916 10.4306 373.5993 19.2317 393.7545 2.9812 454.4298 10.9809 502.0882 16.6069 505.2154 44.8708 519.9084 20.8174 649.7898 5.8536 725.4663 36.5034 751.7591 7.1032 759.5999 2.3512 790.8368 8.6740 804.1719 56.0532 819.1759 15.5726 826.9421 5.7766 844.5434 133.0901 944.8468 123.3964 959.1531 205.5369 991.5251 7.1754 1017.5064 228.3995 1029.1717 293.8692 1057.7631 379.5446 1059.8666 138.9596 1078.1999 4.5918 1089.6188 31.4493 1102.1941 17.8718 1128.5269 43.3407 1134.3059 3.3181 1205.9102 9.8866 1208.1744 26.6414 1243.9723 38.7716 1269.0049 95.1581 1293.4717 27.9917 1299.3877 0.8630 1329.4694 23.8749 1330.5083 10.2516 1334.2564 4.0801 1337.0066 5.3319 1415.0345 4.1707 1420.1164 7.0063 1421.6825 3.8232 1439.5866 2.6598 1444.5775 19.2168 1448.1427 20.4480 1497.2116 1.0505 1505.4097 4.8304 1514.5811 4.5026 1515.6323 3.5610 1524.2225 7.9055 1526.6185 0.3409 1529.7093 4.6400 1532.1664 1.4508 1541.0352 1.0897 1543.3766 3.9034 1549.7656 1.8978 3047.3116 24.9249 3058.8115 16.8172 3059.7391 15.6490 3062.1451 20.0790 3073.0073 25.8435 3078.1587 3.3666 3084.4260 22.1929 3089.8361 26.2843 3103.6024 9.8101 3112.6380 32.8731 3120.3466 18.4944 3126.4590 0.9004 3127.6051 29.9785 3129.6494 27.7659 3136.2546 25.4033 3137.1933 8.7978 3150.7088 32.7784 3156.0404 21.0176 3158.5274 14.5268 > 0.88459 GHz 0.23587 GHz 0.21146 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$