NIST 07011517153D 1 1.00000 -507.44210 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 33 0 0 0 0 0 0 0 0999 V2000 3.1475 4.1054 4.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 3.1680 3.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 3.7964 2.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 2.7527 4.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 4.2676 4.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 2.8302 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 3.6796 4.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 1.4347 4.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 5.1539 5.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 2.3115 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4921 3.2995 4.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6901 1.0477 4.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7239 1.9801 5.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 5.0941 4.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 3.7107 5.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 2.2561 3.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5462 4.6014 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 4.2833 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 3.2751 4.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 4.6918 3.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 3.3507 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 1.9789 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0797 4.7123 3.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 0.6998 4.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 4.7398 6.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 5.2489 5.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 6.1638 5.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7787 1.6909 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 3.1427 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 1.7092 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2889 4.0359 4.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8554 0.0174 5.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6998 1.6832 5.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 7 2 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 4 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 31 1 0 0 0 0 12 8 2 0 0 0 0 12 32 1 0 0 0 0 13 12 1 0 0 0 0 13 33 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 > 2132-86-7 > B3LYP/6-31G* > 0.3363 debye > -507.442104596 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.2886 0.0051 49.9112 0.0038 72.1393 0.0215 73.8853 0.0277 96.0192 0.0038 101.1991 0.0179 190.3356 0.1987 206.5151 0.2369 243.8617 0.2072 251.8075 0.0229 257.8705 0.0325 284.6581 0.2433 306.2093 0.2961 359.8970 0.0406 418.7542 0.0174 442.4251 0.2305 506.0063 1.2539 567.9913 7.5575 598.2618 1.3109 635.6417 0.0149 717.1592 25.8278 739.5562 0.7134 764.7256 9.0935 771.7389 20.0108 789.2804 2.0492 854.8600 0.1031 859.2920 0.0246 888.8012 1.4833 904.2029 3.2556 925.7760 0.7155 927.6203 1.0350 964.7738 0.0054 973.6032 1.1338 992.1443 0.1691 1017.3158 0.3220 1027.7066 0.6898 1058.7042 3.8585 1063.5417 0.1607 1074.9150 0.0060 1096.5711 0.6273 1102.3031 5.1816 1118.6674 2.9292 1130.6931 5.1521 1183.3420 0.4132 1192.1491 0.1027 1216.1026 0.0914 1226.0624 0.1871 1251.8681 3.3060 1268.7192 1.5730 1309.5407 1.4042 1329.3184 4.0067 1339.9761 1.2655 1348.9736 0.9779 1362.5627 0.2653 1369.3099 2.3055 1392.4299 2.2984 1399.9438 0.7185 1404.8259 3.1507 1423.1923 2.1343 1441.2355 1.3371 1446.2014 2.7911 1501.3287 5.9479 1510.6660 0.7648 1515.5643 0.5208 1517.7698 1.1960 1524.6261 1.3653 1530.0950 4.7955 1530.7927 7.8091 1538.6018 5.8328 1541.3765 0.9433 1545.0927 12.5578 1641.4441 1.5017 1662.8319 6.7008 3008.0657 4.5864 3021.3800 2.7332 3022.6012 32.1018 3031.9247 7.6100 3032.9811 52.1139 3042.2801 46.6614 3046.5496 23.9583 3053.6712 3.0774 3057.7069 41.9262 3072.5479 52.3199 3079.3755 44.4694 3104.3917 46.2658 3108.5188 61.1904 3111.6353 49.4769 3140.4277 28.3485 3171.2159 9.8782 3176.6155 2.6359 3187.1542 10.1832 3194.8783 44.7909 3207.2364 23.9421 > 0.94460 GHz 0.50917 GHz 0.38426 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$