NIST 08031215093D 1 1.00000 -1108.44655 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 -2.2728 2.9050 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3272 1.7059 0.1478 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 0.7383 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 3.8625 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7779 -0.5000 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3732 1.2569 0.1611 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 4.8842 -2.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 -1.0304 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0578 -0.1922 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1877 5.8513 -2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 2.3371 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 3.4532 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 4.3924 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 3.2870 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 -1.0090 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 4.3517 -3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9249 5.4536 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3131 -1.9935 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1290 -0.3460 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 6.5681 -2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 6.4225 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 5.3128 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 4 7 1 0 7 10 1 0 3 5 2 0 5 8 1 0 8 9 2 0 9 6 1 0 3 6 1 0 1 11 1 0 1 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 7 16 1 0 7 17 1 0 8 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 10 22 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 > 3988-71-4 > B3LYP/6-31G* > 1.8461 debye > -1108.44655237 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.2594 0.1569 38.1559 0.4112 59.4644 0.2481 97.6821 0.8042 124.6301 0.1563 154.5977 0.2355 236.9159 1.0984 247.5009 0.0181 254.8902 0.7260 300.4249 0.0392 406.2104 0.9991 450.2669 1.8901 508.6903 6.3916 580.5102 0.6792 643.8212 1.5427 712.9018 61.0227 734.8331 0.1507 738.5837 3.5283 747.9459 4.0036 801.3897 0.0597 851.0534 6.4372 856.8436 16.8317 911.9023 2.1239 919.0356 0.4171 938.0250 1.4830 983.3569 11.6520 1026.5693 0.2739 1069.2777 0.6273 1082.4013 3.4334 1086.5196 0.0924 1121.9517 3.0930 1128.4550 7.8063 1242.9146 0.1109 1251.7749 12.1472 1264.4273 24.8712 1320.4959 0.1188 1348.6097 0.5638 1355.3607 3.4399 1384.9627 0.7746 1415.9274 6.2791 1440.7077 0.9205 1465.9980 10.6282 1513.1277 4.6109 1518.7698 2.5368 1528.2499 1.4313 1529.8411 5.4948 1541.8297 3.4656 1573.0589 0.3669 3028.7811 6.8808 3037.8635 22.5820 3045.2210 47.6303 3054.6551 2.3184 3068.6471 24.6253 3077.7381 18.5586 3110.6966 44.2451 3115.4827 39.8746 3123.6483 32.1442 3220.6622 7.1316 3237.0293 3.9424 3264.7710 1.4496 > 2.77169 GHz 0.35986 GHz 0.35114 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$