NIST 06101407143D 1 1.00000 -992.93612 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 -6.2285 -1.9205 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0260 -0.9017 0.5634 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 -0.5552 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 -0.8294 -1.4629 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4729 -1.2202 -2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -1.3809 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 -1.0090 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3018 -1.9764 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8463 -2.9325 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0959 0.5099 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3578 -1.8700 -2.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9869 -0.3038 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 -1.2178 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 -2.4456 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 -1.5938 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4435 -1.2060 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 0.0527 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 6 7 1 0 3 4 1 0 4 5 1 0 5 1 1 0 1 2 1 0 3 2 1 0 1 8 1 0 1 9 1 0 3 10 1 0 5 11 1 0 5 12 1 0 6 13 1 0 6 14 1 0 7 15 1 0 7 16 1 0 7 17 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. > 2014-06-10 > R78812 > B3LYP/6-31G* > 0.9727 debye > -992.936120120 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 41.0642 4.8122 121.5157 0.4992 191.2630 0.3436 238.4804 0.5099 260.0984 1.0957 324.3991 1.2156 376.3164 0.8054 420.7478 1.3904 465.6449 0.6705 638.6369 0.6560 680.0824 3.3060 686.6951 1.5471 747.8498 5.4036 819.2736 5.5078 882.7823 8.5127 916.6491 8.2728 983.1648 1.5785 995.5480 1.0291 1048.6443 1.0146 1096.5600 2.2425 1117.6449 1.2141 1135.6762 3.8168 1181.6507 0.7590 1203.6188 2.7554 1284.3249 5.3567 1298.1546 7.5562 1335.4237 23.3376 1343.6566 5.4720 1388.0162 0.0184 1439.7459 4.3383 1497.4778 5.0111 1507.5270 2.0197 1510.1451 0.3327 1527.0964 5.3174 1535.9349 6.0917 3047.6762 18.0971 3049.0561 21.2424 3074.0939 13.1596 3079.5363 32.6506 3082.5737 0.1990 3097.5757 8.2199 3116.8916 41.2730 3122.9193 24.0117 3123.1186 12.9882 3137.9537 16.0540 > 2.63932 GHz 1.47255 GHz 1.04676 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$