NIST 07011509383D 1 1.00000 -275.16575 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 20 0 0 0 0 0 0 0 0999 V2000 0.6624 4.2770 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 3.8082 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 2.6505 1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 2.1784 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 0.9944 1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7770 0.9147 1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8269 1.9850 1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 4.6244 3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0888 5.1033 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0399 3.4636 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 3.4998 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 4.6526 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 1.8034 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 2.9517 2.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3993 3.0166 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 1.9027 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8699 0.1029 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1378 -0.0374 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6392 1.6664 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 2.9301 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2873 2.1851 2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 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 > 6443-92-1 > B3LYP/6-31G* > 0.2040 debye > -275.165754720 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 42.7635 0.0590 79.3754 0.0043 119.8279 0.1149 131.7746 0.0607 161.5843 0.1864 242.4428 0.0018 279.6444 0.0237 311.1682 0.0190 395.2927 0.0496 476.4423 0.8206 580.0313 7.9356 726.5251 28.6403 742.7875 2.1940 807.5180 1.6527 892.7616 1.9924 922.6742 1.0729 953.5932 2.6285 996.9093 6.3162 1014.5266 0.3676 1035.1755 4.9157 1067.0727 0.3630 1075.7338 0.5475 1084.0549 0.4437 1133.0362 2.3037 1186.4670 0.6783 1254.6034 0.2071 1286.9189 5.8276 1309.8145 1.2357 1329.4002 0.7557 1345.1472 0.1402 1369.7360 0.5830 1416.2833 2.0189 1432.4765 4.0110 1440.9142 1.1599 1459.1159 9.0945 1510.5814 0.1120 1514.1873 4.3182 1516.7377 0.4332 1523.8729 3.2162 1529.0475 5.8789 1531.0158 0.6351 1541.5794 4.4506 1749.3939 1.5902 3009.7779 19.3332 3019.5736 0.6617 3027.4169 60.9943 3033.3958 31.9404 3041.6619 35.0918 3045.0393 9.5419 3064.8479 22.1115 3075.1295 27.1792 3085.9157 36.8571 3106.7289 66.5823 3110.9076 44.5107 3123.7864 12.9511 3134.1448 11.9071 3152.8719 67.9987 > 7.06937 GHz 0.89452 GHz 0.85985 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$