NIST 07021513073D 1 1.00000 -528.29111 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 40 39 0 0 0 0 0 0 0 0999 V2000 -0.6713 -1.0630 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 0.3804 -0.2869 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 1.1482 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 0.7546 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 -1.9684 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 2.5668 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 0.9155 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 -2.5934 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -3.0865 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 2.5188 -2.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 3.3818 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 2.0337 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 1.1635 2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 -1.1720 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -1.4572 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 0.6035 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 1.2072 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 0.0318 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4006 1.7176 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 -1.3459 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 3.0673 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 -0.0206 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -3.2001 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0635 -1.8467 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 -3.2531 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 -3.7563 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 -2.6756 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 -3.6976 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 3.5186 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 1.8729 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 2.1207 -3.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 4.3939 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 3.4723 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 2.9102 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 2.1014 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 1.8558 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7106 3.0091 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0173 1.2660 2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 0.3423 3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 2.0872 3.0311 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 3 6 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 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. > 2015-07-02 > 1116-40-1 > B3LYP/6-31G* > 0.4846 debye > -528.291109576 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.1648 0.0044 46.2591 0.0018 70.3034 0.0078 70.6167 0.0414 98.7719 0.0251 114.2991 0.0705 125.7078 0.3454 184.9308 0.8377 212.2886 0.0394 216.5641 0.1684 222.4973 0.0589 227.0905 0.1374 246.1251 0.0521 249.5938 0.0639 266.8001 0.2279 283.1084 0.3491 298.5953 0.4832 336.5246 0.3502 357.2311 1.4601 369.8383 0.7199 408.7672 0.0530 415.8860 0.1004 425.9869 0.2949 436.6516 0.4214 461.9593 3.0097 511.8390 0.4634 578.4780 0.3809 823.1731 1.7628 828.5150 1.2624 853.1336 3.3861 862.8855 13.3863 912.6293 2.1782 917.0702 0.3475 930.2121 3.2133 937.5124 3.2806 939.3413 4.3377 946.1043 1.8514 960.7473 2.9442 971.2886 3.8024 973.8147 0.6091 978.6108 0.0523 978.9696 0.7527 1002.4667 1.6748 1090.2436 72.7528 1111.5257 40.8983 1147.9280 0.4389 1150.7974 1.5307 1155.5019 3.3923 1169.3632 2.3743 1201.5331 4.8526 1206.4388 0.7640 1209.5734 1.9854 1222.3481 14.5089 1234.2155 10.5476 1296.4635 9.9456 1320.3874 5.9727 1336.9518 5.0611 1345.5322 3.2593 1356.5482 6.3319 1368.7062 1.6221 1382.8567 2.8100 1389.6386 6.4673 1395.3128 4.2242 1415.0523 6.8855 1422.1118 3.1101 1424.6712 8.4997 1429.7792 2.7592 1432.1753 9.6446 1441.2445 7.7568 1446.4980 5.1867 1450.4781 13.2985 1472.0449 2.0005 1508.6783 0.3961 1513.0181 1.9329 1516.8161 0.2615 1518.7249 1.0483 1520.4003 0.6633 1521.1440 0.5065 1524.5300 2.0020 1527.2284 8.4021 1531.5081 6.3177 1532.6439 2.5398 1534.4169 1.4867 1538.3066 4.9029 1539.8458 4.9822 1540.9184 13.2618 1543.4472 9.6560 2903.4027 56.8310 2936.7460 70.2473 2960.1261 75.9715 3028.8014 10.3123 3033.3633 27.0018 3034.3259 26.8404 3035.7409 25.5897 3038.6975 21.1613 3039.1614 39.4270 3043.7298 19.8863 3051.7257 14.2217 3054.2759 24.1730 3062.8622 8.5316 3069.9438 26.5973 3082.1583 42.1787 3093.7060 18.5303 3095.6009 10.4056 3097.2272 3.4867 3101.2702 39.2687 3102.8636 107.2593 3105.5866 53.2001 3110.1123 33.9065 3110.3152 70.1470 3111.9496 56.0843 3130.8834 31.7271 3132.4129 35.5573 3138.9527 19.7869 > 0.79772 GHz 0.49911 GHz 0.36543 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$