NIST 06181211523D 1 1.00000 -545.52752 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 35 0 0 0 0 0 0 0 0999 V2000 -3.0426 3.0533 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 4.3624 1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2227 4.3287 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5293 3.8160 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7828 2.2872 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3876 1.6867 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4628 0.1454 -1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7640 -0.7960 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2172 -0.7337 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8082 0.4991 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 1.6243 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 2.8895 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 1.9006 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 0.6382 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6531 4.5930 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 5.1837 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6122 5.3488 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7706 3.7114 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4071 4.3528 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7009 4.0976 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 1.7735 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8446 2.0829 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0329 2.1097 -2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 2.0204 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5230 -0.1477 -1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0955 -0.1054 -2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2217 -0.6708 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0142 -1.8190 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9091 -1.6467 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 -0.7542 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 1.5316 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 3.7674 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 1.9962 2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4774 -0.2386 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 12 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 34 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. > 2012-06-18 > 4685-74-9 > B3LYP/6-31G* > 0.4604 debye > -545.527515906 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 91.2947 0.0333 120.0265 0.1068 151.6649 0.0126 170.7053 0.2215 200.3103 0.0897 218.1985 0.2086 242.3429 0.2310 256.6082 0.0222 299.7906 0.0088 323.5622 0.0768 360.7591 0.1061 369.1058 0.0158 401.0689 0.0630 442.1936 0.1525 461.9230 0.2813 497.4568 1.2954 518.4020 0.7270 586.5201 10.6061 650.9885 0.0034 696.7693 0.4225 713.9402 13.9253 742.2783 8.7615 758.6085 2.7034 781.4627 0.1542 819.2769 10.5611 826.0940 5.7019 838.9310 9.5150 857.5916 4.8300 874.8530 8.9175 892.0872 6.9104 932.7773 1.3029 947.3798 0.8780 956.3845 2.6854 960.1847 1.1712 967.7893 0.8998 1009.4781 2.1668 1034.9578 0.5263 1037.8135 0.3226 1064.0602 1.3969 1085.0538 6.1604 1106.1265 0.4784 1108.5936 2.1162 1128.4335 2.2721 1167.0920 2.1936 1191.5030 1.2577 1209.7853 0.2549 1213.4212 0.1311 1231.3275 1.4348 1236.4722 0.5504 1256.6375 2.3892 1266.9912 0.2415 1302.3911 0.2962 1306.4893 0.8554 1337.1101 2.1918 1347.3702 2.1673 1353.8737 1.3429 1357.3665 1.0391 1370.6517 1.2388 1377.8939 2.1924 1382.4612 5.0030 1393.4667 0.6814 1406.8166 2.4109 1414.8641 5.1555 1421.9783 4.5195 1462.2390 5.3594 1508.8528 0.6265 1512.0315 2.1935 1514.9893 5.0105 1516.6574 0.5046 1520.8158 2.7356 1522.4786 0.4284 1526.2266 10.6035 1541.7258 2.4995 1557.2351 11.3427 1622.7240 0.3741 1665.6055 4.8859 3009.2184 9.9771 3021.0273 43.2736 3024.2763 3.4640 3027.9648 49.9839 3030.0494 16.4542 3035.8594 66.0468 3037.0819 55.9457 3040.4367 38.2853 3044.5640 39.9480 3066.9991 34.9817 3067.5885 21.7604 3070.5111 69.9645 3080.3650 55.1155 3084.5049 46.0793 3101.3462 47.1335 3161.5004 9.1267 3164.2462 13.8034 3168.2029 10.6129 3181.7071 36.5236 3186.6899 8.2594 > 1.01139 GHz 0.64187 GHz 0.48160 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$