NIST 08031215113D 1 1.00000 -444.80583 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 14 0 0 0 0 0 0 0 0999 V2000 6.3426 1.8927 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8599 0.6217 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9597 2.0760 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0457 -0.4647 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1967 0.4535 -0.4377 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 -0.2693 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 0.9984 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 -1.4129 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 -2.5461 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0233 2.7120 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 3.0612 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 -1.4475 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0376 1.1359 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.1619 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 6 8 1 0 8 9 2 0 1 2 1 0 2 4 2 0 4 6 1 0 6 7 2 0 7 3 1 0 1 3 2 0 1 10 1 0 3 11 1 0 4 12 1 0 7 13 1 0 8 14 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 > 456-48-4 > B3LYP/6-31G* > 3.4902 debye > -444.805832097 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 124.6281 4.1136 188.5425 4.8118 213.2751 1.7572 268.9288 4.3358 408.1508 4.6966 454.9677 2.4596 457.3636 2.8178 527.7362 5.1941 564.1166 0.0008 656.0441 15.3160 685.7904 6.1143 767.4091 47.8651 798.4991 44.5846 908.8840 8.4892 912.5928 7.2231 978.6412 0.0278 984.7893 5.7668 1019.2976 0.3481 1032.7677 0.2201 1109.1302 1.6855 1161.7349 38.5243 1195.0861 7.1943 1289.1770 64.1459 1310.7454 74.4799 1374.3211 7.8889 1438.1572 34.1348 1496.7050 57.1485 1531.9744 42.0644 1650.0421 42.3320 1662.9840 14.5064 1803.2757 223.9925 2917.8000 126.1093 3190.1146 3.7507 3208.6259 12.1897 3226.6103 4.5901 3235.7813 2.6833 > 2.90317 GHz 1.26557 GHz 0.88136 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$