NIST 07251215373D 1 1.00000 -634.06616 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 19 0 0 1 0 0 0 0 0999 V2000 -0.9677 -1.3317 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -1.1327 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 0.2114 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 1.2683 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 0.3748 -0.4108 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 1.8895 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 -1.9805 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 -1.9333 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 -1.1155 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 -1.9652 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9628 0.4984 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.1390 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1746 2.0648 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 1.1224 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 2.4654 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 2.5674 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 -1.4239 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 -3.0094 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 -2.0181 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 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. > 2012-07-25 > 1551-31-1 > B3LYP/6-31G* > 2.0368 debye > -634.066159362 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 67.0722 0.9399 188.2044 0.0179 241.6809 0.0056 250.8654 0.0063 286.8539 0.2669 339.8804 1.1505 378.9778 0.3226 381.6240 0.3821 531.9248 0.1033 558.0275 6.3651 650.9086 4.3364 674.1181 0.9444 811.8958 0.3860 848.3644 0.4970 946.1366 0.0554 951.0069 3.0027 972.8946 0.4060 1015.4066 10.4698 1044.2945 3.5384 1048.4183 0.3502 1090.3942 0.0501 1108.4532 0.0821 1171.8219 5.3649 1201.3400 0.0207 1222.7888 26.7900 1248.2979 0.5900 1306.0468 2.0844 1353.7642 1.4342 1366.8458 2.7713 1372.6132 20.7994 1389.8585 0.1459 1437.5819 0.3017 1439.6788 7.7562 1508.8529 0.9756 1517.0293 7.3494 1519.9034 1.2017 1523.9119 0.0661 1527.7658 1.9799 1530.1610 12.3639 3039.3185 36.2795 3039.6505 23.2892 3051.1533 15.7256 3055.3959 32.0847 3080.7615 27.3540 3082.0276 8.4784 3089.2748 6.2772 3102.1732 46.9136 3109.7106 36.2889 3110.3513 33.6059 3130.8976 25.9217 3131.7997 28.1475 > 3.52058 GHz 1.78962 GHz 1.40484 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$