NIST 07021522323D 1 1.00000 -753.21053 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 29 0 0 0 0 0 0 0 0999 V2000 0.3722 0.0897 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 0.6853 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 2.2279 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 2.8182 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 4.6497 1.0960 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 5.0446 2.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 6.5560 3.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 6.9336 4.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 8.4446 4.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 0.1959 -1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 -1.0047 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 0.3544 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 0.4451 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.3255 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 2.5847 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 2.6149 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 2.5644 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 2.4210 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 4.6600 3.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 4.5307 3.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1001 6.9290 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3525 7.0577 2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5446 6.5537 5.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 6.4266 4.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 8.6858 5.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 8.8477 4.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 8.9754 4.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 -0.8991 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 0.5772 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 0.5327 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 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. > 2015-07-02 > R156293 > B3LYP/6-31G* > 1.6794 debye > -753.210530349 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.8869 0.2176 37.7554 0.4629 52.0274 0.0728 84.3182 1.1393 97.6033 0.8448 118.9544 0.2825 133.6378 0.0286 150.0039 0.5650 199.0845 0.1827 227.8181 0.0110 250.0319 0.1255 253.5063 0.0128 255.3203 0.0145 337.3868 0.2780 378.2673 0.8792 415.5954 0.2007 427.3910 0.1068 458.7991 0.3980 748.2971 3.4664 751.8304 4.5332 760.6102 3.4873 782.2153 3.0609 805.0838 0.3447 839.8610 0.6982 911.6407 1.6472 935.0983 1.2794 937.7666 1.5102 945.0963 2.0912 971.5870 0.5676 979.8654 0.6564 1025.9459 0.1341 1052.2367 1.6972 1067.7221 0.7472 1093.7023 0.1611 1109.9775 0.1455 1127.1144 3.7123 1150.8918 0.3448 1203.3284 5.5513 1236.5951 3.2389 1247.3609 0.1375 1262.1084 30.3594 1286.1377 7.5368 1323.4826 0.1612 1328.8075 0.6331 1346.5918 0.2972 1351.0273 1.6460 1363.3332 6.9963 1388.3394 3.6814 1404.6146 10.0996 1415.9991 3.0602 1430.4333 5.1028 1441.5702 1.1853 1449.8203 3.0575 1509.8586 9.0552 1515.5377 1.9680 1518.4974 1.8133 1520.6389 0.9347 1522.5956 1.7368 1529.2148 2.1355 1529.4940 0.5939 1530.6681 5.9794 1535.7419 2.4856 1541.1651 11.1807 1542.4930 2.8664 3007.0657 14.8005 3026.2159 10.7066 3032.1999 4.5964 3035.6806 1.2011 3037.0010 29.5889 3042.8658 42.9579 3043.2480 12.2583 3045.9941 87.1370 3046.5176 31.4683 3052.3094 5.0217 3068.5157 6.9010 3071.7315 1.4786 3094.1190 44.6987 3099.3823 1.4468 3100.7157 15.0828 3106.3795 83.2753 3110.3726 72.6939 3111.1132 46.2550 3113.9071 42.5471 3116.9397 42.3608 > 4.25019 GHz 0.27931 GHz 0.26858 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$