NIST 07261405523D 1 1.00000 -1307.45207 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 35 0 0 0 0 0 0 0 0999 V2000 9.1293 4.0179 4.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3506 3.7597 3.4305 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8048 2.9532 -1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 1.7270 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 3.3822 -2.8060 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1257 2.7457 -1.7672 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6569 3.9871 -0.7489 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7029 0.6791 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6873 1.6811 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9542 5.0113 2.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0355 2.8565 2.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0223 2.0848 1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9347 -0.4101 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 0.5601 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 0.6075 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5585 -0.4417 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8503 -0.2234 -0.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7873 1.2926 0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -1.6462 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 -2.2286 1.2902 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7198 -2.5840 -0.7762 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 -1.3160 0.4827 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3573 3.0742 5.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5414 4.6368 5.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0833 4.5442 4.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 2.4909 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3596 4.8180 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3358 5.5949 3.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8206 5.6341 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6228 2.1345 3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7410 3.3805 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3562 2.7642 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4194 1.4302 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4223 -1.2388 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 0.5831 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 10 1 0 2 11 1 0 3 4 1 0 3 5 1 0 3 6 1 0 3 7 1 0 8 14 1 0 11 12 1 0 12 18 1 0 14 17 2 0 14 18 1 0 16 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 4 8 1 0 8 13 2 0 13 16 1 0 16 15 2 0 15 9 1 0 4 9 2 0 1 23 1 0 1 24 1 0 1 25 1 0 9 26 1 0 10 27 1 0 10 28 1 0 10 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 13 34 1 0 15 35 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. > 2014-07-26 > U357365 > B3LYP/6-31G* > 4.0683 debye > -1307.45207483 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.8727 0.1174 20.0525 0.0881 26.0988 0.0060 35.8464 0.3458 38.1083 0.0430 60.4067 0.9262 74.4947 0.6296 100.1104 3.1512 122.2250 1.4569 123.7596 1.6345 142.2034 0.2863 159.1544 1.5204 167.9550 1.5789 207.5386 0.8893 235.9479 0.0055 244.5712 0.9632 247.0847 0.0692 257.7050 2.6257 283.9517 4.0770 296.7213 0.4586 318.9404 1.4555 371.2695 6.7937 399.8593 3.7515 404.3807 3.0062 418.9398 0.0127 431.9352 2.9790 453.4359 11.2891 464.7195 6.2904 480.2448 11.7090 495.2001 5.6652 548.9216 0.6557 568.0061 0.4346 585.6942 0.2149 609.7071 6.3738 654.7366 23.1984 675.8271 5.7131 685.4815 5.6540 736.9071 9.0257 743.0840 2.9325 767.1220 4.7479 788.8301 7.5402 816.5100 2.4973 856.5162 21.4823 862.1811 38.1688 885.4417 4.5763 928.5963 14.7880 978.3650 0.1304 1038.5983 57.1308 1061.6783 31.4485 1067.7196 24.9419 1074.2523 19.7050 1091.2327 19.1726 1108.9192 29.0047 1109.4442 112.3619 1133.6459 12.9126 1147.2618 133.9401 1161.8114 71.4483 1174.7175 214.4503 1197.0675 14.5849 1198.7230 255.7793 1219.5561 165.0631 1222.7664 34.6606 1228.9842 127.3567 1281.5945 577.5058 1299.9335 26.0289 1301.9719 241.4651 1317.6084 31.0477 1333.8667 267.4892 1347.7349 7.2160 1351.7809 101.2783 1365.2491 27.3172 1380.8533 7.6845 1447.0777 26.1513 1454.7500 4.9761 1473.2117 1.1429 1500.4493 0.4394 1513.3207 7.1712 1524.8253 4.6954 1528.8811 15.2213 1534.0813 2.0017 1541.9488 3.5524 1544.4166 14.7597 1547.9006 13.5418 1633.5964 0.6642 1673.3697 1.6939 1837.4943 326.2599 2941.7159 38.9426 2948.8331 109.2543 2969.3892 77.2891 3080.1691 33.3409 3082.7951 10.5386 3088.2019 41.7770 3099.8483 14.5596 3125.0629 27.7740 3133.3329 34.4304 3168.7462 14.7239 3221.4086 0.4846 3227.0918 0.0160 3235.9279 1.2925 > 0.34741 GHz 0.15998 GHz 0.13709 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$