NIST 06061415493D 1 1.00000 -499.00066 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 27 0 0 0 0 0 0 0 0999 V2000 -0.9928 0.5644 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 -0.8192 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 1.4050 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 1.1392 -0.1798 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 -1.3555 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 -1.6957 0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -0.5044 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -2.8305 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 0.8517 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0691 2.8773 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 0.2839 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2197 -1.1407 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 1.7020 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 -2.2932 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 -0.9111 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 -3.4290 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 -3.1174 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -3.1220 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 1.4938 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 3.4170 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 3.0708 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 3.3162 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 0.7342 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4313 0.2402 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 -1.1106 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -1.8079 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3 10 1 0 5 8 1 0 9 3 1 0 3 1 2 0 1 4 1 0 4 11 1 0 11 12 1 0 12 6 1 0 6 2 1 0 1 2 1 0 2 5 2 0 5 7 1 0 9 7 2 0 4 13 1 0 6 14 1 0 7 15 1 0 8 16 1 0 8 17 1 0 8 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 10 22 1 0 11 23 1 0 11 24 1 0 12 25 1 0 12 26 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. > 2014-06-06 > 66102-39-4 > B3LYP/6-31G* > 2.2015 debye > -499.000662875 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 84.8447 13.4973 126.1386 0.2100 136.4265 1.4466 174.8367 0.0279 183.7130 0.3616 255.2060 0.0219 277.0683 2.2937 284.1164 46.1657 299.2353 2.7562 330.5895 8.3284 446.9882 88.9036 459.5914 14.9590 463.1720 0.2594 501.3929 20.5370 516.7694 9.5196 529.0744 61.9881 581.9957 1.3657 612.0059 53.5167 628.7710 12.9228 675.4041 0.9593 743.3242 1.2496 757.9455 0.1921 806.2125 22.7116 886.1082 0.0367 911.5971 0.8715 915.8190 0.0070 961.0146 0.3018 1012.3912 8.8605 1051.8455 0.4785 1053.0649 0.5478 1070.2012 0.3891 1074.5086 5.3151 1095.5322 1.0373 1122.0107 2.2052 1174.4440 49.4711 1193.1557 2.3165 1266.2202 1.6080 1279.7317 7.5630 1287.9390 2.2605 1304.9551 0.7006 1314.8114 44.8501 1366.0685 33.8492 1398.5217 2.4366 1410.4959 27.9495 1439.7874 0.0176 1441.8884 0.1369 1471.1844 3.6566 1482.6363 3.5078 1483.2112 137.1817 1508.7469 12.4343 1509.8123 7.7999 1517.3694 1.4921 1520.3500 0.3725 1527.3406 1.5091 1538.7891 24.5819 1548.7797 15.9367 1639.4687 0.6493 1657.6112 13.1503 3016.0878 82.5230 3016.7977 13.2212 3025.5700 52.6531 3036.4425 62.0610 3075.8730 23.4693 3076.3288 25.0676 3100.1013 56.7708 3101.2615 36.7640 3126.1707 11.5656 3126.5568 22.7262 3172.3896 13.2048 3190.4486 33.9915 3549.0152 4.6141 3550.0591 1.9511 > 1.14867 GHz 1.06786 GHz 0.56872 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$