NIST 08031406173D 1 1.00000 -551.92577 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 25 0 0 0 0 0 0 0 0999 V2000 -0.2344 0.0804 -0.5941 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 1.0598 -1.3673 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 -0.5121 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 1.0783 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 1.9208 -2.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 0.0768 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 2.0510 -2.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 -1.6306 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 -3.7726 2.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 -3.2134 2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9607 -3.2589 2.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 -2.1555 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 -2.1981 1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 2.8987 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 2.0251 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 1.5041 -3.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 -0.1932 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 1.9654 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 2.0155 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 -4.5993 3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -3.6055 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 -3.6829 3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 -1.7199 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 -1.8046 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 8 1 0 4 7 1 0 3 6 1 0 6 4 2 0 4 2 1 0 2 1 1 0 3 1 2 0 8 12 1 0 12 10 2 0 10 9 1 0 9 11 2 0 11 13 1 0 8 13 2 0 5 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 7 18 1 0 7 19 1 0 9 20 1 0 10 21 1 0 11 22 1 0 12 23 1 0 13 24 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. > 2014-08-03 > 10199-50-5 > B3LYP/6-31G* > 3.6371 debye > -551.925768957 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.0099 0.7158 83.3979 3.7382 107.5100 8.8306 124.1095 2.6640 176.4184 9.8768 199.0235 32.5894 227.5653 0.7307 274.1632 2.9948 332.2644 2.2987 339.3251 1.0819 366.5572 2.0997 413.4748 0.0291 517.1976 1.4410 552.8615 2.6251 633.0811 8.1232 634.4838 15.7631 661.4879 39.7141 682.4992 3.9738 703.9341 16.7730 707.5218 2.6702 741.6319 48.9919 795.8919 14.1773 806.8695 221.7976 810.2537 7.6258 857.5610 0.0726 925.8738 3.0065 966.8171 0.1731 974.4527 7.8194 995.0097 0.3929 1018.2877 0.1391 1050.1911 17.0287 1061.0962 1.1691 1096.0609 1.6942 1120.5013 7.1736 1143.5279 4.3289 1159.4023 12.3702 1191.6975 0.1167 1214.3992 0.5216 1231.2214 7.0544 1269.8141 9.8132 1323.9432 17.3324 1340.1646 20.2149 1368.4025 0.7864 1421.0516 51.8595 1462.7143 3.3937 1484.2864 2.9197 1499.6040 14.3625 1516.9176 21.0159 1529.9267 10.6132 1551.1629 42.2466 1561.1725 24.7266 1608.8784 114.5116 1640.9491 2.0047 1666.9011 10.7354 1693.0879 60.3538 3046.6590 71.0707 3126.1236 14.1208 3174.9493 3.3056 3177.5473 2.9748 3185.9397 10.3198 3197.3594 39.5700 3206.7542 28.6361 3223.2156 5.0259 3272.2529 3.2996 3496.7358 3.6231 3603.4768 11.9727 > 2.34477 GHz 0.42397 GHz 0.36043 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$