NIST 08031215103D 1 1.00000 -906.31576 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 6.4846 4.0425 -1.6134 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1935 3.0904 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2675 2.8140 -1.7284 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6378 3.6489 0.1812 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3421 1.8637 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8789 0.6195 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 2.0074 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3684 0.3490 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0128 -0.4445 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 0.9392 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6116 -0.7963 0.4761 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0281 1.3313 0.4412 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9309 0.2064 -1.4205 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 -0.2905 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 2.9653 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4287 -1.3997 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 1.0739 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 -1.1314 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 8 1 0 8 11 1 0 8 12 1 0 8 13 1 0 5 6 1 0 6 9 2 0 9 14 1 0 14 10 2 0 10 7 1 0 5 7 2 0 7 15 1 0 9 16 1 0 10 17 1 0 14 18 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 > 433-95-4 > B3LYP/6-31G* > 3.9624 debye > -906.315755301 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 60.1911 0.0443 74.3255 0.0151 101.9535 0.0001 154.3524 0.0111 167.0860 0.1676 233.8914 1.3313 278.1148 0.2299 283.7349 0.8543 334.5424 0.1370 367.8876 0.0033 404.8633 9.8565 444.2975 2.5501 475.7183 0.3300 504.5138 0.0831 556.9258 0.0440 597.7327 0.1914 600.1527 0.5311 606.6455 9.0063 655.4298 9.1214 674.4078 15.7589 756.9861 6.0212 771.8517 0.4617 790.5255 52.8424 804.1449 0.1759 910.9081 0.0176 979.0074 4.9162 1007.6161 0.0166 1048.2633 73.1375 1072.2887 46.0531 1113.6886 35.8755 1132.8496 35.8586 1184.6402 8.1117 1205.0247 3.2332 1210.8160 277.5171 1219.5499 414.0289 1225.6179 116.2033 1298.6836 179.1954 1331.3378 40.6519 1333.5978 469.7952 1358.9049 0.3891 1497.9685 6.8578 1542.5041 1.6324 1642.6692 3.5039 1666.8267 2.0476 3200.8709 3.0419 3215.8222 12.8522 3242.6324 1.9562 3244.5102 1.8324 > 0.83161 GHz 0.75113 GHz 0.45925 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$