NIST 07021513063D 1 1.00000 -1150.10141 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 44 46 0 0 0 0 0 0 0 0999 V2000 2.4011 -2.9970 1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5889 -3.5658 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 -2.1566 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 -3.3009 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2989 -2.4492 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 -1.8557 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 -0.8723 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -1.6969 1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0408 0.2253 -0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -1.0204 -2.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3986 1.2564 -1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 2.2904 -1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0186 2.1487 -3.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 3.4050 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 -1.4252 2.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6381 -1.7062 0.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 -1.2908 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 -2.4625 1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 -2.8734 2.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 -3.1603 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 3.1072 -3.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 4.2157 -2.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 4.3632 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5774 -3.9623 3.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3581 -4.6524 2.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -4.2500 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 -3.2071 2.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 -4.2209 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 -3.7486 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 -2.2188 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 0.7744 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 1.6996 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7988 1.2785 -3.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 3.5224 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8585 -0.5495 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 -0.8207 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 -2.3409 3.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5983 -2.8468 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 2.9894 -4.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 4.9630 -3.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 5.2248 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5716 -4.2712 4.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9616 -5.4992 2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9712 -4.7818 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 27 1 0 0 0 0 2 4 2 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 3 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 21 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 24 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 14 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 20 1 0 0 0 0 26 44 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. > 2015-07-02 > 523-31-9 > B3LYP/6-31G* > 0.0437 debye > -1150.10140843 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.0122 0.1684 17.7772 0.0593 26.4878 0.0173 28.4604 0.1997 36.3312 1.0372 44.3443 0.0054 66.3294 0.6267 71.7421 3.6396 75.8774 0.1273 122.4993 0.3333 124.0942 1.8135 146.5280 0.8871 192.1436 0.1014 228.0483 3.5153 239.2831 5.3247 244.1259 3.1878 284.3531 0.3342 312.4086 0.0311 347.9966 0.2903 358.5050 4.6682 398.0905 2.9169 409.9971 14.8201 410.3454 5.4904 417.9627 0.2743 418.7703 0.6601 426.3214 3.7664 494.2223 3.0674 497.6448 8.9995 542.4292 1.9052 559.9833 22.7340 615.4933 4.9965 615.8456 9.4560 636.1013 0.2776 636.1570 0.4367 661.6802 0.0609 705.8428 2.7078 708.9289 20.7624 715.8162 3.4055 716.9558 52.9358 750.6430 73.1125 772.7440 16.2481 773.2250 41.3827 797.8515 2.8749 804.9745 7.2872 814.6430 6.1098 838.7491 24.8349 840.0623 0.5627 844.9975 8.0362 864.8117 0.1472 865.0712 0.1682 909.2702 3.3136 933.8223 32.6023 936.4765 18.0153 959.7319 21.4477 966.9683 41.2879 974.5917 0.7736 974.6734 0.1544 975.4256 2.1591 1001.1009 0.5386 1001.1644 0.7784 1001.5320 0.3614 1007.9792 11.9484 1009.1817 5.9609 1019.8310 2.1559 1019.9421 0.8818 1059.1655 4.7863 1059.2322 1.4330 1070.5465 40.3415 1094.2054 138.2621 1121.6560 5.8149 1123.7417 7.8876 1145.4433 127.1968 1158.9363 193.2681 1194.0036 0.0157 1194.0440 0.0069 1197.9001 0.6016 1215.5404 1.9817 1216.2650 1.4542 1238.1383 21.8121 1239.5023 13.7051 1272.0964 163.7541 1294.1559 38.1452 1297.4849 27.6789 1311.5094 568.9333 1317.1830 130.7943 1355.0983 0.8441 1364.5200 1.5233 1364.9754 2.3242 1375.1878 4.5512 1376.0239 4.8436 1418.1155 4.3556 1420.5544 49.9466 1491.2774 4.1901 1504.4116 8.9187 1504.5799 2.9008 1514.4873 10.9636 1515.5868 12.1363 1529.6391 3.8958 1547.8830 12.1841 1547.9485 1.2872 1628.5599 1.1786 1646.1081 0.5347 1646.1845 1.6760 1655.9737 15.2237 1666.1812 0.2486 1666.3119 0.4393 1793.4394 360.0813 1797.6029 13.0107 3098.7070 11.1935 3100.2552 41.0755 3156.3004 0.8783 3156.3528 8.7473 3177.4763 5.3481 3178.1425 4.8866 3185.5659 2.3013 3185.7041 2.7608 3194.2301 2.3977 3196.4919 26.8971 3196.6704 27.8709 3207.4921 42.9366 3207.5540 13.2877 3208.5984 14.7114 3217.3140 5.5665 3218.0217 5.0622 3223.8539 4.5941 3226.8526 9.0016 > 0.32235 GHz 0.10668 GHz 0.09074 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$