NIST 08031215053D 1 1.00000 -1469.83206 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 28 0 0 0 0 0 0 0 0999 V2000 81.8279 42.5804 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 80.4380 42.7709 -0.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 82.5820 43.4277 -0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 79.8152 42.1684 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 82.7533 44.7561 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 81.6747 45.7324 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 81.5412 45.6110 1.5486 N 0 0 0 0 0 0 0 0 0 0 0 0 82.0777 47.1959 -0.2626 N 0 0 0 0 0 0 0 0 0 0 0 0 80.3168 45.5866 -0.6719 N 0 0 0 0 0 0 0 0 0 0 0 0 80.9529 44.6293 1.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 82.1104 46.4710 2.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 81.1888 48.0182 -0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 83.2364 47.3884 -0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0 78.7144 41.2502 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 78.0270 40.5153 0.9916 N 0 0 0 0 0 0 0 0 0 0 0 0 77.7786 41.8887 -0.8789 F 0 0 0 0 0 0 0 0 0 0 0 0 79.2735 40.1210 -1.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 76.8142 40.5769 1.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 78.7870 39.9541 1.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 78.5576 39.7651 -2.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 80.3755 39.6837 -0.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 79.3057 45.5409 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 80.4153 45.5901 -1.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 82.1151 41.5651 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 82.0588 42.7809 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 80.5101 41.5937 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 79.3454 42.9415 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 83.7016 45.1089 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 82.7732 44.8625 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 7 10 2 0 7 11 2 0 8 12 2 0 8 13 2 0 9 22 2 0 9 23 2 0 14 15 1 0 14 16 1 0 14 17 1 0 15 18 2 0 15 19 2 0 17 20 2 0 17 21 2 0 1 24 1 0 1 25 1 0 4 26 1 0 4 27 1 0 5 28 1 0 5 29 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. > 2012-08-03 > 30893-52-8 > B3LYP/6-31G* > 3.5766 debye > -1469.83206086 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.6016 0.9041 19.6704 0.4439 26.2007 0.4580 33.6581 0.3706 43.5081 0.6790 60.5997 0.2940 68.6082 0.0963 78.5743 1.7264 84.3181 0.1243 96.3450 0.4235 101.0061 0.1481 125.0152 0.4140 166.4532 4.0498 175.9776 4.0734 193.2360 4.1817 202.9749 5.6561 226.9563 1.4017 257.4878 3.5669 272.5752 3.4476 278.9126 3.3059 337.3534 2.4270 344.2745 2.0853 360.0552 0.3868 369.3675 0.9470 378.2570 1.0404 404.1458 4.1052 419.0583 1.1991 443.2882 1.3413 487.2698 7.0462 519.7660 11.0614 547.0828 11.9272 559.1888 13.6435 585.9555 28.9655 612.2173 6.1033 636.8588 33.4003 670.8040 11.2343 732.3735 5.9785 751.4460 5.0172 793.7458 32.0520 811.3268 59.8263 815.5241 62.1169 856.0294 32.7978 862.8324 8.8624 885.6089 47.7174 908.3773 17.6226 944.3457 40.6085 978.2580 29.4829 989.8049 32.4310 999.7872 30.9366 1076.5163 195.1382 1110.8227 25.7895 1121.2815 27.2698 1131.8290 176.5844 1174.8778 80.5966 1203.3914 73.2226 1297.5894 13.7424 1334.6574 15.2545 1358.4626 72.5069 1362.9684 94.5812 1367.0189 119.2991 1367.9429 62.3911 1370.8887 182.5382 1395.3583 27.5147 1400.5395 4.6452 1438.1736 23.9496 1446.5175 8.8846 1462.0217 11.1384 1495.0447 15.7590 1509.6005 20.0783 1533.9826 4.5727 1683.7719 196.0757 1693.0076 31.9285 1709.6455 236.2079 1719.3076 455.2162 1722.7275 210.1009 3079.8895 28.0847 3081.5527 4.7397 3106.5924 4.5823 3156.8164 9.2025 3159.2947 0.4372 3174.4041 0.0889 > 0.56544 GHz 0.14378 GHz 0.14014 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$