NIST 08031215093D 1 1.00000 -773.78477 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 6.3467 1.8706 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8742 0.6306 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9698 1.9840 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0251 -0.4669 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 -0.3314 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6045 -1.8227 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 0.9033 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 3.2962 -1.0766 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 -2.5357 -0.8182 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 -2.5504 1.0780 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7817 -1.7223 0.9588 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 4.2337 -1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 3.3689 -1.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9776 2.7402 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9422 0.5169 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 -1.1867 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 1.0412 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 3 8 1 0 4 6 1 0 6 9 1 0 6 10 1 0 6 11 1 0 8 12 2 0 8 13 2 0 1 2 1 0 2 4 2 0 4 5 1 0 5 7 2 0 7 3 1 0 1 3 2 0 1 14 1 0 2 15 1 0 5 16 1 0 7 17 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 > 402-54-0 > B3LYP/6-31G* > 2.0423 debye > -773.784766887 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.7191 0.0545 61.7743 0.0099 73.5869 3.4947 153.6600 3.9323 199.6860 1.1345 263.8776 0.5484 269.1652 0.4199 364.8359 0.2616 400.2559 1.0528 420.7198 0.0025 487.3324 1.9444 489.5423 15.6536 528.7506 0.3244 579.9257 0.1327 588.0147 4.8185 642.9232 0.0102 697.4471 2.4550 709.3391 23.2936 768.0270 14.2392 779.8362 13.2493 859.7037 0.1566 868.4556 49.8764 884.8164 40.7830 988.7559 0.0711 994.6790 0.1391 1034.3342 22.9098 1090.1832 91.2768 1130.2994 24.1277 1133.6083 33.3957 1195.7646 246.3544 1213.1894 9.6645 1219.9465 171.8076 1333.8066 0.9973 1339.2446 437.4322 1378.4207 4.7624 1401.5721 192.8974 1454.5117 14.8522 1543.7674 0.0216 1626.4773 140.9707 1666.3840 0.5067 1677.0654 73.9848 3228.7395 0.8923 3232.3177 0.9436 3256.9880 1.8529 3257.7823 2.0519 > 2.32159 GHz 0.38024 GHz 0.34683 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$