NIST 07101503173D 1 1.00000 -546.76704 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 36 0 0 0 0 0 0 0 0999 V2000 -1.2652 0.0254 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 0.6856 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 0.6847 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 0.0199 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -0.6386 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 -0.6374 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 -0.0122 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 0.0655 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4415 1.2727 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9593 1.3138 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6377 2.5161 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1568 2.5588 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8346 3.7626 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3517 3.7965 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 1.2086 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 1.2066 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.1626 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 -1.1606 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 -0.0797 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 -0.8789 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 0.8839 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9794 0.0944 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 -0.8591 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 1.2483 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9887 2.1987 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1742 1.3304 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4062 0.3842 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4194 2.5009 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1921 3.4450 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3764 2.5722 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6036 1.6310 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6145 3.7505 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3903 4.6897 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8294 2.8985 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8049 4.6673 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6031 3.8443 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 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 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 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. > 2015-07-10 > 15181-07-4 > B3LYP/6-31G* > 0.0906 debye > -546.767039527 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.0177 0.0035 36.7072 0.0340 38.7658 0.0323 44.4512 0.2452 66.2642 0.0097 93.9425 0.2386 100.8034 0.0051 140.2027 0.0107 156.0319 0.0037 161.0934 0.5971 216.2180 0.0710 251.3266 0.0020 274.2326 0.1368 290.2948 0.2211 368.4945 0.1123 387.2128 0.0375 407.6799 0.0720 418.6204 0.0057 465.8566 1.3093 508.3567 2.8249 565.1508 8.3070 659.7166 0.0293 726.3389 0.4849 738.0503 4.0062 744.3317 0.1409 766.6613 2.7945 775.5657 0.4128 827.4386 19.5315 843.1127 0.2754 854.4720 3.1921 856.9228 0.0309 906.3596 2.0775 932.9535 0.1521 959.4173 0.0150 960.4359 0.4038 998.7161 0.3122 1013.9211 0.0051 1029.0609 0.2145 1037.6962 0.1382 1042.4384 2.1851 1051.2941 0.5866 1068.0341 0.6521 1075.2464 3.8990 1075.6148 8.5516 1114.1560 0.4248 1144.7529 4.2054 1158.2156 5.3052 1220.9239 0.1943 1231.2533 0.0332 1232.7280 0.2578 1244.4640 5.1934 1254.8954 1.5240 1276.0576 0.1721 1311.6922 0.9034 1318.3829 0.3047 1339.9795 0.2445 1349.2843 0.0238 1350.7507 0.0267 1353.9610 0.1286 1363.0444 1.6364 1367.4820 0.1384 1398.2034 0.7993 1419.2094 0.5683 1425.7530 0.5836 1442.3153 0.8653 1442.8344 0.3733 1461.7090 1.3806 1512.8597 0.0399 1514.7591 0.0811 1516.6959 0.3917 1518.6906 5.1133 1521.8308 0.1073 1523.7949 7.9432 1530.0896 5.7299 1530.9761 1.3572 1539.3407 0.0101 1545.3304 4.2821 1566.5224 24.6402 1631.4894 0.2483 1676.4327 0.2127 3011.1252 0.0086 3012.5102 2.2371 3018.9786 13.2747 3026.3502 12.4114 3028.8568 46.7963 3031.6791 0.6431 3037.0802 109.3728 3037.4159 2.1625 3038.4530 37.1097 3040.9839 46.7753 3050.6486 0.5165 3059.6704 1.8027 3070.7404 41.8415 3083.7902 103.8491 3094.8361 23.1378 3105.4537 69.6157 3109.8574 45.2478 3121.8205 17.8628 3166.3510 28.7863 3166.6066 1.5063 3183.0909 54.1833 3186.6088 0.8951 > 2.65700 GHz 0.15965 GHz 0.15915 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$