NIST 06261403263D 1 1.00000 -724.15043 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 3.0283 0.0328 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 0.4625 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6621 -0.4516 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 -1.7895 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 -2.2173 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -1.2954 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 -1.7030 0.7415 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -0.1139 0.4467 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 1.1035 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 1.1483 0.1899 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 2.1415 -0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 2.4573 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 0.1745 0.4163 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 -0.9552 0.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8473 0.7247 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 1.4930 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 -2.5006 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 -3.2485 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 -0.8511 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9892 2.8067 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3767 2.3247 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 3.1869 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 4 17 1 0 0 0 0 5 4 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 5 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 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. > 2014-06-26 > 777-59-3 > B3LYP/6-31G* > 1.3371 debye > -724.150428155 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.2961 0.2809 50.9480 0.0895 79.6238 8.2442 108.0943 0.0752 169.4477 0.0018 173.5113 0.0256 231.4341 5.6492 256.6603 0.0450 298.1357 2.0966 319.3678 4.3709 372.6508 14.5672 383.4896 12.8148 398.4584 0.0614 427.7264 0.0492 431.1481 1.4162 518.4403 34.4802 530.1262 7.6402 592.2795 2.3671 649.2828 0.5893 703.8037 0.0211 723.5382 12.7702 724.2336 39.4621 750.0355 46.5323 790.4915 10.2651 824.0028 16.9626 851.6119 58.0195 873.3771 13.0013 920.0778 40.0572 936.5043 0.3714 967.9064 0.4744 1007.5383 215.0053 1034.9553 1.5726 1135.3021 28.5193 1163.4803 0.3124 1164.1061 30.1312 1194.1650 13.8256 1228.7961 156.1192 1275.3291 56.6395 1297.5473 75.7456 1309.5321 11.3597 1332.9569 2.5135 1360.1457 16.3529 1458.9591 19.9128 1466.0474 3.8975 1504.7896 8.6756 1533.2820 32.0079 1563.4390 207.5407 1571.4551 126.0384 1610.8569 342.5443 1661.8575 108.3511 1674.2229 6.5724 1804.6010 313.3807 3092.7920 18.5337 3165.5010 8.5536 3190.2385 7.7060 3195.3891 2.5360 3223.4397 4.9333 3227.6474 4.0535 3275.0568 3.4143 3445.4367 162.5330 > 1.93186 GHz 0.31542 GHz 0.27162 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$