NIST 07061521063D 1 1.00000 -388.30343 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 23 0 0 1 0 0 0 0 0999 V2000 3.0250 -2.9142 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 -1.7475 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 -1.1189 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -2.0972 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 -0.5170 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 -1.0780 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 0.4399 -1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -0.6855 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 0.8363 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 0.2773 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 -2.6067 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 -3.3146 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 -3.7336 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -0.9501 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 -0.3909 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 -1.9002 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 -2.0710 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 -3.1172 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 0.8806 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -1.1154 1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 1.5880 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 0.5968 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 1 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 4 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 6 2 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 8 1 0 0 0 0 10 22 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. > 2015-07-06 > 824-63-5 > B3LYP/6-31G* > 0.5436 debye > -388.303428494 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 86.4790 0.0342 181.5516 0.0113 233.1403 0.1047 250.3345 3.0547 255.4151 0.1251 405.0386 0.3145 420.7906 0.3803 426.4368 2.6983 484.6694 1.3677 514.9194 0.0283 596.2408 0.3822 631.1466 0.2755 722.6724 0.0003 760.0108 39.5847 789.7674 2.8663 844.2931 0.2802 857.7004 0.1172 877.7354 0.1869 916.2720 0.4139 926.9756 0.7683 950.5231 1.6446 957.0624 0.1099 980.3552 0.0006 1053.1187 2.0838 1068.1878 1.1698 1108.9217 0.1617 1117.4325 3.4701 1156.8910 1.7340 1169.7074 1.3210 1190.5598 0.0537 1194.1155 0.0203 1238.2528 1.4991 1259.4802 4.6523 1267.9768 2.8128 1297.6721 0.4553 1340.0281 0.3929 1364.3740 1.2258 1371.2344 6.0631 1395.3081 0.4206 1439.6388 1.5684 1504.9916 1.1773 1511.2893 3.2628 1516.5012 3.7178 1526.1852 2.5608 1527.2801 6.9949 1532.5861 15.1496 1642.9090 1.3633 1666.1093 0.2647 3006.6857 21.7659 3007.6878 25.0893 3028.0810 25.6556 3038.0161 46.0332 3077.5753 32.6659 3079.9537 20.8877 3102.8887 56.3675 3105.6438 28.9947 3173.1457 7.6501 3178.3954 2.2687 3190.2292 38.2154 3204.0763 33.2410 > 3.44424 GHz 0.93183 GHz 0.75292 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$