NIST 06071422113D 1 1.00000 -468.13706 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 30 0 0 0 0 0 0 0 0999 V2000 7.2586 3.4030 -2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1169 3.0148 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1740 1.8444 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6880 0.5615 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 2.0304 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1703 0.2596 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -0.5011 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 3.3881 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 0.9396 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9099 -0.0111 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 -0.3211 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 1.1153 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9681 4.2308 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6215 2.5580 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3021 3.7165 -2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7830 3.8926 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1106 2.7816 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 1.0653 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2671 -0.6289 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 -1.4874 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 3.6171 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 4.2039 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 3.4199 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9540 -0.2878 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4353 -0.8318 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9098 0.8679 -1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 -1.1661 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 0.1544 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 1.7866 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 1.5457 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 6 1 0 5 8 1 0 6 10 1 0 9 12 1 0 3 4 1 0 4 7 2 0 7 11 1 0 11 9 2 0 9 5 1 0 3 5 2 0 1 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 2 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 11 27 1 0 12 28 1 0 12 29 1 0 12 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. > 2014-06-07 > 54410-75-2 > B3LYP/6-31G* > 0.4514 debye > -468.137058898 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 62.1984 0.0416 86.7934 0.0726 97.0905 0.2062 120.9901 0.2096 148.4883 0.1801 178.9244 0.3973 204.3847 0.1849 210.2291 0.0347 222.5187 0.0981 241.4900 0.2134 318.1684 2.3501 331.9512 0.4027 358.3873 0.2591 404.3995 1.1899 409.4814 0.2083 480.5056 0.3957 491.7181 0.2733 513.8485 0.1062 563.5256 0.5653 615.3945 1.5841 643.2665 0.4671 723.9218 0.6042 770.6632 0.7939 794.9785 2.4551 798.1816 1.6716 835.6016 14.0892 866.6570 1.1220 925.3001 2.4358 947.2468 0.1054 983.7401 1.8513 996.1412 0.4784 1025.8123 8.5820 1051.2895 3.9470 1075.4238 4.1516 1079.9456 1.2396 1089.1171 7.5154 1094.4157 0.7613 1110.2526 1.5390 1133.5678 1.1306 1204.6365 1.8766 1221.8165 0.1094 1268.0700 0.0457 1283.3639 1.1567 1288.6311 1.6207 1309.5036 1.7002 1347.6577 1.1616 1375.1037 1.1501 1377.5445 9.0281 1432.0367 0.2361 1438.7782 1.5895 1439.3152 1.9783 1451.0605 0.6983 1455.2541 2.3951 1507.7648 1.7386 1514.6093 3.6669 1515.3799 5.4210 1523.0639 4.6846 1523.9649 10.5971 1525.9160 2.4810 1530.3959 4.2438 1531.7866 9.9976 1541.1655 4.0502 1542.3972 1.2310 1556.7836 9.4134 1630.5856 0.4800 1653.7364 0.9317 3034.5022 31.5651 3038.7355 34.1052 3048.6499 21.5346 3049.8648 30.5313 3053.5334 48.0626 3055.4913 25.1368 3077.5248 14.0073 3081.1171 31.0954 3085.7075 15.1745 3109.1911 1.5455 3114.9384 36.1019 3119.8405 69.1246 3122.7658 21.3334 3127.3418 43.0527 3134.8631 33.1043 3166.6604 18.5928 3167.4994 15.2144 3186.4310 34.3368 > 1.26420 GHz 0.76100 GHz 0.51521 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$