NIST 07021513063D 1 1.00000 -1155.20314 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 47 46 0 0 0 0 0 0 0 0999 V2000 6.0992 -0.9527 -0.3050 P 0 0 0 0 0 0 0 0 0 0 0 0 7.4859 -0.6264 -1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 -0.4856 -1.4657 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8945 -0.4028 1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5319 0.1366 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8646 1.3819 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7259 2.4100 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2599 2.9761 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 -0.6210 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 0.5982 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 0.4895 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 1.7023 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 1.5909 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 2.7285 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0071 -2.5733 -0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1016 4.0955 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 2.4102 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1658 3.5399 -2.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2045 0.3752 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4001 -0.5271 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7297 1.8603 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2012 1.0646 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8753 1.8932 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4902 3.7425 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 2.2046 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0938 3.4482 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 -1.5400 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 -0.7415 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 1.4927 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 0.7048 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.4222 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 0.3722 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 2.6107 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 1.8133 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8078 0.6360 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 1.5365 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 2.7858 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 -2.9408 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 4.8817 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 4.3850 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 4.0836 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 3.1918 2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 1.4575 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 2.3367 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3533 4.2579 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4696 3.1510 -3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0175 4.0923 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 9 10 1 0 1 3 1 0 10 11 1 0 5 6 1 0 11 12 1 0 1 2 1 0 12 13 1 0 6 7 1 0 13 14 1 0 1 4 2 0 1 15 1 0 7 8 1 0 14 16 1 0 14 17 1 0 3 9 1 0 7 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 6 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 10 29 1 0 10 30 1 0 11 31 1 0 11 32 1 0 12 33 1 0 12 34 1 0 13 35 1 0 13 36 1 0 14 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 16 41 1 0 17 42 1 0 17 43 1 0 17 44 1 0 18 45 1 0 18 46 1 0 18 47 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. > 2015-07-02 > B6002065 > B3LYP/6-31G* > 2.5347 debye > -1155.20314132 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.8707 0.6229 19.2396 0.1326 26.2065 0.2772 32.8734 0.9300 39.0981 1.1260 60.9097 0.3548 72.2589 1.5598 82.3862 0.8236 87.7447 0.3629 115.2298 2.4897 129.2047 0.1604 150.1575 0.0138 166.2847 12.5328 181.2032 3.7762 193.8398 2.0952 206.3528 7.9774 229.6272 17.2302 231.6158 2.3272 242.0414 3.1281 249.8506 16.9934 256.4371 4.6181 296.6174 4.0190 305.7959 16.1039 327.6798 7.2071 331.9504 17.9588 370.1166 2.8144 381.6749 11.8866 398.4047 19.9104 412.2179 1.5544 432.6683 5.4282 434.0560 10.6070 460.2529 38.3557 487.6491 0.4375 499.4666 24.9547 530.0098 20.5497 547.4247 34.9961 743.8778 3.4585 745.4568 26.6238 769.7747 0.3920 772.5561 2.7677 814.0988 64.2631 823.0141 1.7529 850.1081 8.2864 883.4970 204.3790 909.8457 82.0966 924.8246 5.6382 937.3296 1.8451 945.4073 2.7946 949.2615 0.9087 967.2171 4.3732 976.1411 0.5343 978.1838 9.5917 999.7816 486.6788 1012.0282 43.8698 1026.6733 16.6856 1038.5377 136.7846 1044.1296 66.5835 1055.0587 261.6495 1059.8502 14.8260 1071.1963 5.6599 1086.6453 26.5132 1097.0875 33.0230 1160.6822 0.4939 1165.5136 9.3171 1181.8836 12.3099 1203.3811 6.6837 1206.3246 3.3818 1210.7642 3.8817 1240.0543 4.2805 1265.0021 0.5727 1279.8854 0.9327 1292.9555 45.7080 1301.1404 4.1941 1309.7898 91.3162 1324.8970 8.8142 1338.5041 1.7872 1346.6062 4.4007 1353.9030 0.5170 1363.3014 2.9772 1370.3697 2.3184 1389.6438 3.8830 1390.7885 3.9438 1408.0620 0.7240 1418.5152 1.5082 1424.5803 1.6466 1430.4845 2.7164 1431.9313 2.0441 1437.6917 19.1101 1441.5325 13.0605 1449.9107 2.9805 1454.6709 6.8050 1499.9460 1.6945 1509.8062 0.3045 1517.5216 0.0742 1519.7287 0.5934 1521.0073 0.1116 1524.8727 2.0155 1526.2950 1.8126 1528.6904 0.7087 1534.9855 4.9201 1535.7813 2.1622 1537.3849 1.0674 1539.8360 6.7467 1541.6929 10.0152 1548.7404 2.5385 1555.8341 5.3616 3003.4785 4.7139 3009.9081 11.2999 3014.2544 20.4688 3022.8913 14.7051 3028.5512 41.8713 3034.5582 28.0553 3034.7832 33.5681 3036.4081 11.8497 3039.6035 33.5106 3041.1075 10.0861 3042.9612 5.8400 3045.1435 35.9308 3050.2699 1.8478 3061.6965 54.2572 3068.5023 18.7844 3076.2113 71.8084 3083.1075 51.2622 3096.7116 6.8908 3097.0397 7.0672 3098.1368 2.6571 3102.8228 58.7232 3103.3853 77.9435 3108.2387 49.4986 3109.7768 46.7558 3117.4026 44.3668 3122.2748 44.7206 3125.7362 20.0169 3145.7009 11.4180 3744.3010 74.9715 > 0.52961 GHz 0.12370 GHz 0.10710 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$