NIST 07261410023D 1 1.00000 -580.05455 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 31 0 0 0 0 0 0 0 0999 V2000 3.8341 -0.6694 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 0.7831 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 -0.8054 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 -0.6379 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6019 -1.0635 1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -0.7247 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 -1.1540 1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 -0.9830 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7265 -0.5846 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 -1.0242 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 -0.7896 -1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -1.2426 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 -0.7718 -1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2975 -1.2238 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4605 -0.9903 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 -1.0525 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 -1.2955 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3951 0.8451 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 1.1859 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 1.4306 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -0.4439 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -1.2001 2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 -1.3597 2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 0.3998 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 -1.3292 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 -1.4241 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 -0.5911 -2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1708 -1.3920 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4585 -0.9787 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 6 4 2 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 8 6 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 13 2 0 0 0 0 11 10 1 0 0 0 0 12 10 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 12 1 0 0 0 0 14 28 1 0 0 0 0 15 14 2 0 0 0 0 15 29 1 0 0 0 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. > 2014-07-26 > 1207-20-1 > B3LYP/6-31G* > 0.6408 debye > -580.054550872 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.7913 0.0160 57.1651 0.2117 130.8695 0.0029 149.7096 0.0232 174.2104 0.1549 230.2217 0.0436 246.0558 4.8614 261.2388 0.0474 329.7738 0.1691 372.1651 0.1056 411.7732 0.5468 437.7475 4.3707 443.0473 0.3202 510.4531 0.3369 521.1907 0.4084 553.4846 0.6415 579.9188 1.4383 623.1804 2.3198 657.0111 1.6548 713.8788 1.2075 724.3789 0.2084 752.9711 36.5427 771.6466 0.8901 790.0972 18.2557 798.6779 0.9998 837.4447 0.1972 846.0670 13.5885 878.5895 0.0114 897.6355 2.1788 911.0721 2.0240 933.5592 0.0057 950.3896 0.2287 977.2119 1.7588 980.6212 1.9584 990.7258 0.4708 1024.8321 2.1142 1056.8759 2.3622 1086.6702 2.0574 1090.9052 13.0165 1127.8089 0.8958 1153.6579 0.6060 1168.1120 0.0542 1169.3902 2.1046 1189.4352 0.2230 1207.2696 3.6612 1233.3595 1.2997 1244.2732 1.7833 1276.5663 2.2152 1285.5961 0.8151 1333.0540 0.5454 1339.0324 0.0137 1361.8340 21.6215 1372.9731 4.9206 1392.1818 0.0234 1435.5721 1.5590 1474.3119 8.3578 1481.4413 4.8181 1504.7451 14.4226 1516.7461 10.3843 1517.1311 4.3051 1525.5883 7.4419 1533.6034 5.2000 1538.7000 3.5750 1630.7036 0.7172 1639.1036 0.5288 1665.1829 4.4999 1671.0637 0.9935 3034.9390 16.3116 3041.6100 38.6110 3046.9820 40.7039 3061.8310 13.1812 3075.7092 10.3165 3115.9596 55.4498 3121.1632 33.0496 3166.6593 22.3249 3173.2844 18.9977 3176.7060 4.8828 3182.9719 4.0905 3192.8526 0.4206 3194.8212 51.3199 3206.8934 37.3029 > 1.91064 GHz 0.31886 GHz 0.28181 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$