NIST 07011502003D 1 1.00000 -541.92683 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 1 0 0 0 0 0999 V2000 4.3058 4.7476 1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 3.2118 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 2.5710 1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7021 2.6688 1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 2.4955 3.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 2.0851 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0651 1.3336 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 3.4382 2.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 1.9556 3.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 1.5419 1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2152 0.7858 2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6858 2.8919 3.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 1.4764 2.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0330 1.5656 2.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 5.1215 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 5.2245 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 5.0636 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 2.9193 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7386 2.8506 3.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 2.1329 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4302 0.7178 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2865 4.4765 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 1.9040 4.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 1.1677 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4754 -0.2498 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3137 3.5105 3.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 1.0519 3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9317 1.1418 3.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 6 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 5 3 2 0 0 0 0 5 19 1 0 0 0 0 6 10 2 0 0 0 0 6 20 1 0 0 0 0 7 4 2 0 0 0 0 7 21 1 0 0 0 0 8 12 2 0 0 0 0 8 22 1 0 0 0 0 9 5 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 7 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 9 2 0 0 0 0 13 27 1 0 0 0 0 14 11 2 0 0 0 0 14 28 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. > 2015-07-01 > 612-00-0 > B3LYP/6-31G* > 0.1782 debye > -541.926830488 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.0702 0.0567 27.7669 0.0159 65.6002 0.0585 146.0523 0.4678 212.0375 0.2577 228.1434 0.4327 283.2727 0.2960 296.8966 0.0552 306.3363 0.0520 415.7614 0.3319 416.7730 0.0367 417.6291 0.1995 479.2379 1.8961 553.2063 9.6828 586.5449 6.8746 626.7952 4.2224 635.1420 0.0566 641.3288 1.4515 714.7948 22.4275 717.2169 29.2228 743.3119 10.4223 773.4753 21.4232 800.7133 10.5126 819.8840 2.0146 860.0641 0.0440 861.1234 0.0395 923.8453 2.4620 925.4624 1.3990 966.7339 0.0845 967.0071 0.0518 992.4187 0.3684 993.3730 0.3810 999.1992 0.7942 1018.3341 1.3581 1018.6895 0.3149 1053.9731 14.4014 1060.2943 1.1378 1070.3113 0.9857 1086.7422 7.4594 1112.7339 1.5906 1132.6394 4.9461 1192.0574 0.1096 1192.9054 0.0312 1211.4341 0.4077 1215.5390 0.5223 1219.1058 0.5266 1226.8938 0.2889 1300.4809 2.8466 1331.7611 5.3790 1364.1937 0.8870 1366.7094 1.9777 1376.1340 2.5681 1385.1163 3.7558 1433.2193 3.3510 1496.1798 7.9421 1501.7870 5.1993 1524.9826 6.7087 1533.6250 2.4642 1544.7767 18.5912 1547.6702 6.7351 1641.4091 2.5072 1644.0796 0.2544 1661.2598 11.7577 1665.8714 1.8770 3026.6908 15.7258 3051.8193 22.1824 3121.1615 31.6417 3126.7344 28.5812 3169.8724 9.8500 3174.4909 5.9222 3179.6842 0.4793 3182.0092 0.5621 3188.9802 13.8959 3192.3053 26.8522 3197.1459 38.5595 3204.2818 37.4916 3207.6536 24.4364 3212.2145 12.9248 > 1.39724 GHz 0.41565 GHz 0.38705 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$