NIST 07021519353D 1 1.00000 -468.00950 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 0.9536 0.8553 4.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 2.2317 4.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 2.5443 4.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 2.7903 3.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3264 3.0655 3.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5837 0.8765 3.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6765 2.1239 3.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9687 1.1526 2.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2335 1.8180 3.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8736 1.0361 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4864 1.6956 1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1079 1.4090 2.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 0.0557 4.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 0.8050 2.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 0.6680 4.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 3.0111 4.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 2.2695 5.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 3.8461 4.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3459 3.4809 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1657 0.0969 2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5618 0.4589 4.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.5336 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0979 2.8989 3.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2140 1.4088 4.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 1.0427 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9097 1.2792 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2237 1.3849 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7800 -0.0529 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6262 2.7831 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1771 1.3593 2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 3 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 3 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 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 > 61827-89-2 > B3LYP/6-31G* > 0.1163 debye > -468.009500569 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.3261 0.0037 18.6285 0.0113 23.8090 0.0420 40.7315 0.1631 73.3819 0.0190 99.1451 0.1972 107.1353 0.3392 142.1885 2.3680 156.5179 1.4535 183.7108 4.4993 203.8009 0.1029 258.0824 1.8148 276.8198 1.7241 289.0478 3.4299 317.0296 1.7140 355.9904 1.4398 373.4213 1.6491 451.6298 1.9785 498.3069 1.3121 513.3664 3.1959 560.6231 2.9363 742.3997 3.0780 748.8760 0.3496 750.1357 0.0123 787.4094 0.0030 795.2516 2.7207 795.3758 1.4370 916.0802 0.0320 959.6970 0.1436 969.3871 0.0063 1008.5704 2.3647 1055.3736 0.0191 1064.2602 0.0320 1089.8918 3.5810 1091.8650 3.9165 1114.5784 0.1369 1120.0519 0.4519 1124.5265 0.0650 1172.7008 0.1251 1174.1972 0.0836 1180.7746 0.0728 1262.4404 11.2721 1292.7296 0.0144 1303.2518 0.1660 1303.4609 0.0132 1340.4740 1.3343 1341.0260 0.0008 1341.9083 0.2152 1372.5567 58.7443 1373.2184 2.1304 1396.3461 28.7313 1418.4080 0.0383 1435.8241 0.7461 1435.8362 0.7489 1504.6474 3.3787 1508.0755 2.0915 1508.6369 2.9690 1509.5311 1.0135 1519.6180 0.0011 1524.9239 4.9988 1525.1217 5.3348 1535.9920 1.3635 1536.0340 1.4437 1536.8584 2.5519 2364.8281 0.2263 2364.9811 0.0968 3018.2151 43.1315 3019.1448 0.1101 3027.5711 36.9448 3027.7320 32.0124 3038.6858 0.0359 3044.8311 15.3342 3045.5422 0.1451 3048.4461 65.9757 3054.2467 14.3208 3054.4793 15.3798 3056.7694 37.4069 3056.9934 33.0072 3071.4754 0.0047 3096.1866 76.7195 3126.6348 41.6297 3127.1465 37.6008 3134.2474 28.4605 3134.3889 33.9168 > 3.97207 GHz 0.17559 GHz 0.17236 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$