NIST 07061520443D 1 1.00000 -1212.49664 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 23 0 0 0 0 0 0 0 0999 V2000 8.4937 7.2687 -2.0927 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3209 6.6376 -2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3466 7.4927 -1.8129 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 6.1530 -3.3524 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3523 5.2257 -0.9007 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4296 4.3533 -1.3654 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3245 5.8271 0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 4.5265 -1.1767 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7256 3.2858 -1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5721 2.0388 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6561 1.5301 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5017 0.3887 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -0.2592 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 0.2391 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 1.3839 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 4.6162 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 3.4169 -2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6050 3.2188 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6191 2.0314 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3489 0.0014 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1476 -1.1496 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 -0.2601 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 1.7684 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 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. > 2015-07-06 > 36457-58-6 > B3LYP/6-31G* > 3.9197 debye > -1212.49663572 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.6130 0.0984 32.2244 0.2787 44.7309 0.5899 56.9764 0.9834 97.2373 0.5873 185.8580 3.5407 188.9151 2.9555 210.5489 0.1640 253.9232 5.7202 297.3471 2.3896 316.8092 0.3779 334.5557 0.1954 359.6027 1.1717 405.5640 53.3180 417.8900 0.2170 440.8061 13.9281 494.7291 30.8109 538.4143 14.6904 546.6201 3.2865 569.6618 91.7485 589.8868 40.1809 602.1282 39.3849 635.7982 0.1533 718.0839 27.6622 754.4408 19.7182 771.1172 24.1402 815.2247 60.3699 851.7028 149.2826 868.0954 0.6287 935.4679 1.8180 978.5253 0.0911 994.4770 63.8965 1006.5034 9.8826 1018.9150 0.6505 1052.7134 107.7090 1061.6632 22.1111 1110.1747 156.5586 1121.8762 7.0004 1195.0312 0.0795 1210.9235 100.2164 1218.4825 0.6678 1231.9773 7.4850 1247.5794 195.9887 1261.7335 152.5131 1264.4703 102.3742 1342.4104 106.9161 1360.0440 81.7593 1372.4382 15.5087 1395.2649 2.2121 1457.6287 104.1165 1503.3879 5.7233 1516.1330 8.0505 1547.8747 7.3061 1646.0254 0.6076 1665.5655 0.5368 3079.1439 23.1401 3138.8424 1.5793 3174.9693 8.7754 3187.3400 1.1325 3196.7050 14.6700 3205.0696 18.6153 3213.0923 17.8544 3562.3378 45.3185 > 1.45099 GHz 0.25946 GHz 0.24575 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$