NIST 07061520393D 1 1.00000 -786.46012 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 23 0 0 0 0 0 0 0 0999 V2000 6.6829 1.6016 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8976 0.2932 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 2.0309 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8160 -0.5866 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 -0.1601 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3137 1.1537 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 1.5989 -1.2489 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9012 5.0777 -1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 4.6290 -1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 3.8603 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 3.4274 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5169 2.2950 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8963 -0.0378 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2618 3.0449 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9682 -1.6072 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6905 -0.8418 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 6.1736 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 4.7376 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 4.6920 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 4.9707 -2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 3.4970 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 3.6132 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0813 3.9559 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 12 1 0 0 0 0 2 4 2 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 3 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 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. > 2015-07-06 > 36195-56-9 > B3LYP/6-31G* > 1.5587 debye > -786.460123576 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.9712 1.1489 46.2747 0.4779 55.2988 0.5113 113.1685 0.1853 163.0591 0.5335 201.9081 1.3075 213.8545 0.7034 279.2409 0.3357 285.0308 1.8106 340.0544 1.3340 411.5595 0.3560 435.4304 0.3581 483.1546 4.9258 526.5355 2.4985 630.9513 0.2090 695.9998 5.8753 705.0434 11.6009 708.3009 17.2904 753.2685 42.6602 813.9892 3.9439 848.1016 0.1154 896.6959 0.7516 907.6062 1.2600 954.8526 11.1071 963.4105 0.3154 991.1727 0.1852 1011.1754 26.1134 1013.8770 1.6374 1053.5382 11.6064 1079.1030 0.2083 1087.5772 5.0144 1111.2639 3.1535 1111.5080 26.2345 1116.0145 1.0305 1193.0887 0.2290 1209.3314 0.0380 1217.8965 0.3681 1270.0016 31.1859 1330.4195 2.8901 1345.2779 0.3664 1357.3448 1.4731 1366.7165 0.0480 1443.0286 2.5051 1487.1461 6.0640 1508.9566 5.9180 1509.7223 8.4163 1520.9211 8.0736 1529.7313 32.2995 1632.2465 2.5473 1647.2299 36.4118 1751.6814 5.4125 3034.2639 38.9211 3061.2459 14.5310 3081.2190 22.5142 3115.4721 10.1687 3119.0040 4.8770 3142.5959 25.3210 3163.1432 25.3444 3181.6585 3.1645 3188.5345 6.1028 3199.9623 18.3533 3208.9134 34.8149 3215.2252 10.4970 > 3.57871 GHz 0.35944 GHz 0.33420 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$