NIST 07261405203D 1 1.00000 -827.00761 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 7.2168 3.0224 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4555 4.3183 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1024 2.6552 -2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1197 3.3006 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2658 1.8538 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7864 0.5929 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 1.9737 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9891 -0.5145 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 0.8881 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6163 -1.8420 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 -0.3552 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 -1.7733 0.3116 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8283 4.6520 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8166 4.1977 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 5.1204 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7021 1.7588 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4893 2.4653 -3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7931 3.4754 -2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7225 2.4268 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5194 3.5742 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8081 4.1277 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8642 0.4523 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.9192 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 1.0204 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7083 -1.7780 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -2.1783 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 -2.6286 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 -1.1432 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 8 10 1 0 11 12 1 0 5 6 1 0 6 8 2 0 8 11 1 0 11 9 2 0 9 7 1 0 5 7 2 0 2 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 3 18 1 0 4 19 1 0 4 20 1 0 4 21 1 0 6 22 1 0 7 23 1 0 9 24 1 0 10 25 1 0 10 26 1 0 10 27 1 0 12 28 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. > 2014-07-26 > 15570-10-2 > B3LYP/6-31G* > 1.1906 debye > -827.007611511 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 41.4140 0.0361 78.3794 0.0125 151.7440 0.8124 166.4932 9.6796 173.6817 0.2409 187.3657 12.0182 228.4861 0.0054 241.2821 1.1085 257.9610 0.5269 266.7061 0.0008 279.1180 0.3071 318.3929 0.1233 336.2065 0.0456 354.9165 0.0004 391.1049 0.0982 417.1959 0.3313 448.9446 1.7881 454.0965 2.4799 495.7643 0.4136 557.4558 0.3271 597.3217 2.1255 610.4125 3.6908 716.1918 4.0851 734.2622 2.7455 818.1322 1.9684 826.4138 16.3946 909.8135 4.1096 914.4709 2.3372 935.8165 1.1074 945.4792 0.3997 947.7710 2.5552 958.0269 7.5813 972.4814 0.0990 1027.9654 3.4333 1057.8303 0.4787 1062.2617 0.0221 1073.3602 47.0330 1073.9919 2.5843 1156.0053 24.8135 1198.4556 0.8209 1238.7600 3.4974 1239.5067 0.6674 1243.0679 0.4958 1298.8313 25.2381 1334.5079 4.5855 1336.4026 2.3628 1423.1490 2.9310 1426.9743 3.6715 1446.6464 0.1199 1448.2624 9.0961 1458.9176 2.9306 1512.1130 0.2899 1513.6221 6.2194 1514.0496 17.8326 1516.1904 0.9052 1520.2662 0.4801 1532.5505 16.6907 1538.5069 6.9015 1539.6906 22.6621 1550.7354 16.2360 1616.2324 1.0115 1657.7127 3.0491 2696.7333 14.1280 3037.4405 20.4077 3042.4257 27.4204 3043.2407 25.4075 3051.0186 26.8612 3086.0397 13.9742 3107.4494 5.3496 3108.9532 7.8016 3115.0315 23.2765 3117.0952 94.5143 3120.6992 24.5044 3123.5852 42.6489 3127.7081 14.8464 3180.0013 29.1359 3183.0893 4.0480 3220.2203 12.3674 > 1.76076 GHz 0.43625 GHz 0.37989 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$