NIST 07101408103D 1 1.00000 -965.81243 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 6.7237 1.4588 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9203 0.2719 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4245 1.8704 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7680 2.1913 0.3172 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8384 -0.5044 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1763 -0.1082 -1.0618 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3145 1.1275 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2848 3.0088 0.9060 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -0.0794 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 1.4629 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 6.5213 -2.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 5.6253 -2.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 4.6972 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 3.8482 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 4.5701 -1.1378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4663 2.7627 0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 0.5705 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0228 -1.4297 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -0.6823 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 7.1920 -3.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 5.9609 -3.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 7.0815 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7489 3.4760 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 4.5046 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 2.8780 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 6 1 0 3 8 1 0 7 10 1 0 10 16 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 14 16 1 0 1 2 1 0 2 5 2 0 5 9 1 0 9 7 2 0 7 3 1 0 1 3 2 0 5 18 1 0 9 19 1 0 11 20 1 0 11 21 1 0 11 22 1 0 14 23 1 0 14 24 1 0 16 25 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. > 2014-07-10 > U299628 > B3LYP/6-31G* > 4.2108 debye > -965.812430960 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.3861 0.0502 45.8062 0.2891 48.0220 3.3758 64.0061 2.7984 106.8633 0.5341 132.6130 0.6179 142.2641 0.8193 153.6079 1.4868 165.0312 1.9425 184.3622 6.3549 210.2859 4.0820 273.2014 0.0492 281.4712 1.0679 300.9877 13.3039 307.7335 12.4699 322.7618 2.5599 354.1276 1.9909 407.7921 12.4449 469.8434 10.5426 492.7946 1.5678 536.3487 2.1148 573.0536 1.5311 584.7140 1.3221 594.8491 45.4244 623.1844 12.9220 647.5866 18.4938 685.3077 15.3175 694.4540 55.3790 737.5574 0.8178 740.6962 9.7731 770.9162 49.9157 835.6483 19.3662 915.0167 25.4610 940.6130 22.1990 953.7266 5.3115 1023.5255 10.6782 1025.1626 25.0657 1067.1684 121.3301 1150.6793 1.3708 1184.8842 1.0563 1190.3899 16.0741 1218.1568 12.5856 1242.0960 16.8613 1258.8462 8.9673 1265.1025 389.1798 1278.6609 80.4475 1327.0468 50.6093 1357.9240 8.2496 1375.4106 65.0335 1408.4400 492.6587 1492.2931 33.2267 1499.2203 11.6443 1513.8434 70.3677 1514.1281 39.4877 1521.7744 32.1360 1523.7087 9.2964 1558.3928 93.6826 1651.0065 36.0585 1672.7574 87.2593 1768.1079 398.7151 1831.7542 179.3342 3058.9904 23.8196 3081.4831 26.7410 3104.0474 5.2535 3159.2188 17.0784 3191.7671 13.0847 3227.5833 0.4073 3239.4729 1.4342 3554.8983 95.0981 > 0.80082 GHz 0.23016 GHz 0.20447 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$