NIST 07091412403D 1 1.00000 -1226.61543 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 32 0 0 0 0 0 0 0 0999 V2000 5.9478 1.5647 -1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 1.5506 -3.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 0.5514 -3.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 -0.4747 -2.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 -0.4872 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6885 0.5285 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 4.3485 -1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 4.7115 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 4.6362 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 4.2239 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 3.8548 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4111 3.9182 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1752 3.4161 1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 3.6312 -0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0298 2.5862 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1364 2.4729 -2.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 2.5429 -3.9888 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3195 0.4926 0.1943 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 -1.4717 -0.4222 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 -1.4418 -2.8282 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 0.5683 -4.6098 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 5.2033 -1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 4.4018 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8881 4.9111 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 4.1839 2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0737 4.0401 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7844 3.4785 3.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4905 2.3834 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 4.8698 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 6.3004 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 4.8466 -2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 17 1 0 0 0 0 3 21 1 0 0 0 0 3 2 2 0 0 0 0 4 20 1 0 0 0 0 4 3 1 0 0 0 0 5 19 1 0 0 0 0 5 4 2 0 0 0 0 6 18 1 0 0 0 0 6 5 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 22 1 0 0 0 0 9 8 2 0 0 0 0 9 24 1 0 0 0 0 10 9 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 10 2 0 0 0 0 12 14 1 0 0 0 0 12 11 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 1 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 22 31 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. > 2014-07-09 > R433040 > B3LYP/6-31G* > 3.6982 debye > -1226.61542930 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.1466 0.2257 31.7070 0.1373 38.9889 0.4198 52.8816 0.2882 59.6789 0.0581 88.4479 0.4528 114.1716 0.1911 126.5984 1.4558 134.3935 0.2457 147.0253 1.1706 156.6268 0.3131 188.7422 0.4580 226.6243 4.2667 256.1301 0.1720 264.7087 0.0466 271.3361 1.6687 286.6096 1.6575 289.8335 0.5386 302.1465 1.0607 311.4127 0.6103 344.0682 4.8475 361.0793 0.3097 392.1777 0.1370 435.6840 0.2981 444.1473 0.2848 462.2850 1.5640 475.9824 7.2907 480.5469 3.5090 513.5562 1.5582 525.0564 4.6959 580.5677 0.2563 583.9783 0.0184 606.4293 1.5890 622.7741 1.0972 639.0708 7.7632 683.9200 18.5346 709.3846 2.3437 735.9920 7.3483 744.8587 14.3201 808.6918 19.8142 822.5827 8.5087 833.8636 25.9906 896.0966 3.5591 899.5511 63.2441 960.6500 0.6613 974.9056 5.3662 1016.1981 154.7005 1029.0640 8.9716 1044.4704 0.4609 1072.7911 4.3220 1080.1865 13.5446 1112.4194 49.2580 1149.0226 97.7064 1181.7475 4.7413 1188.0922 3.7563 1226.1828 523.9814 1240.5791 7.7958 1281.5825 105.4178 1319.6217 1.8217 1335.3331 0.4136 1346.9826 3.7655 1353.3325 136.1437 1443.7827 2.4665 1444.8311 0.9595 1453.5471 15.1681 1456.8228 19.2611 1512.2368 7.4223 1517.2537 3.6379 1519.1096 5.8744 1531.9315 19.4640 1541.2118 321.6888 1555.9820 50.9927 1557.4358 149.7492 1628.6936 19.5618 1669.6358 2.6788 1675.8487 9.5795 1688.1037 41.9645 1856.4279 406.4434 3045.2517 26.8389 3061.7762 20.5610 3102.4452 16.2439 3121.6523 7.9926 3129.0348 14.5066 3139.8328 14.5120 3180.6639 9.1308 3197.2849 22.1882 3207.2204 1.0434 > 0.35867 GHz 0.22755 GHz 0.20568 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$