NIST 07011418073D 1 1.00000 -1053.26195 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 33 0 0 0 0 0 0 0 0999 V2000 6.8896 1.6166 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0138 0.5629 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4349 2.9679 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 3.2383 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 4.5912 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5286 5.6172 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 5.3481 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3729 4.0505 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1012 2.1274 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 0.8295 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 -0.4324 -0.0956 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 0.7736 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 2.0994 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 3.1325 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 2.8495 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 1.5322 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 0.4833 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8601 3.7919 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 1.4162 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3746 -0.4615 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5656 4.8289 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 6.6440 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6152 6.1725 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 4.1593 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 3.6647 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 1.3271 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 -0.5454 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1321 3.2351 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2213 3.2095 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4130 4.7357 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 8 18 1 0 9 13 1 0 13 12 1 0 12 11 1 0 11 10 1 0 10 9 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 2 0 10 2 1 0 2 1 2 0 1 3 1 0 3 4 1 0 4 9 1 0 3 8 2 0 8 7 1 0 7 6 2 0 6 5 1 0 5 4 2 0 1 19 1 0 2 20 1 0 5 21 1 0 6 22 1 0 7 23 1 0 14 24 1 0 15 25 1 0 16 26 1 0 17 27 1 0 18 28 1 0 18 29 1 0 18 30 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. > 2014-07-01 > R21194 > B3LYP/6-31G* > 0.8807 debye > -1053.26195063 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 50.1865 0.2274 73.3347 0.1220 129.5190 0.2918 157.7794 0.2173 188.6084 0.1771 194.1828 1.2134 234.8705 1.8980 268.2210 0.4836 270.0136 0.6275 302.1240 0.6856 325.5309 2.6636 412.4978 1.4765 421.5180 0.0190 433.3541 1.5382 467.7006 1.1417 495.6179 0.1099 505.4594 3.4673 517.2321 1.8018 532.5404 4.5869 554.9822 0.3539 589.5509 3.9413 592.3923 2.2101 652.9875 0.9274 674.4087 5.0074 676.1215 2.0185 724.3872 2.0077 737.5097 17.0549 756.6472 21.3000 771.4173 5.8226 812.1201 55.9188 831.6000 3.4019 835.0133 2.0822 845.7442 6.9009 863.9007 0.6825 903.4535 1.0247 922.3703 15.4889 937.8169 0.8187 957.6578 0.0626 970.5866 1.1262 978.9364 0.1835 1008.4083 2.6790 1053.2820 1.6784 1068.3219 8.1386 1077.5365 2.2126 1093.2111 5.2378 1121.5850 0.5630 1167.9268 5.7060 1182.5603 14.0555 1191.2420 5.0527 1204.9602 0.7294 1211.9265 1.3437 1245.4444 0.4783 1249.8630 19.1621 1278.5985 0.3013 1323.0951 1.5243 1354.9458 8.5313 1376.3094 3.7410 1390.7400 4.0167 1412.6817 8.1364 1441.7059 7.5173 1447.2619 5.2826 1485.6383 19.8207 1499.3434 3.2924 1508.1249 6.9350 1516.9273 6.6676 1532.2576 7.7964 1560.9537 12.2178 1603.2896 1.5751 1616.4717 0.8471 1644.7992 19.6882 1648.4630 3.2629 1666.1148 5.5941 3040.9858 32.7295 3091.2274 19.4870 3128.8407 19.7746 3181.6166 13.7598 3189.0715 0.5649 3199.0660 9.6240 3199.5528 34.9093 3199.8289 6.5161 3212.2469 33.2557 3226.3448 13.6315 3248.8010 2.4922 3283.5295 11.6474 > 0.81862 GHz 0.27554 GHz 0.20688 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$