NIST 07181217293D 1 1.00000 -841.79498 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 31 0 0 0 0 0 0 0 0999 V2000 0.8907 -1.3348 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 -1.3783 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2595 -0.7891 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 -1.5731 1.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 -1.0925 0.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 -1.3361 -1.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 0.4510 -0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 -2.0827 -2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 -2.3369 -3.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 -3.1661 -4.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -3.0289 -5.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 -2.1192 -5.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 -1.6898 -3.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -0.2418 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 0.5350 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 1.1064 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9749 0.6688 1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 -2.5450 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 -3.8000 -4.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 -3.5334 -6.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2198 -1.6910 -5.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0383 0.4288 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 -0.8628 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 1.1644 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4251 1.1761 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6902 -0.1469 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 0.8868 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 2.1715 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 -0.3960 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8828 1.2340 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 0.8471 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 3 6 2 0 0 0 0 5 14 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 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. > 2012-07-18 > 17448-96-3 > B3LYP/6-31G* > 5.2717 debye > -841.794977273 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.7221 0.6586 34.6320 2.2832 41.8041 1.6363 49.1209 0.4104 52.0082 0.3392 60.4286 1.5564 88.1867 1.5009 99.1350 0.7745 132.8059 0.8282 153.0587 2.2054 160.7563 0.5795 204.6953 2.6626 215.5546 0.2727 237.5653 0.9668 272.5978 0.7840 306.2653 6.7129 326.8714 7.7228 347.1976 8.6306 396.3321 1.8559 444.2780 3.8716 504.0559 4.6236 527.8205 2.9921 602.0310 19.2353 605.5505 10.5316 635.1864 16.1112 685.8562 0.6118 723.7371 8.9010 763.7549 33.5539 764.3996 26.0308 799.5628 7.2798 808.3041 20.5101 823.5242 6.4145 829.8879 4.1712 859.8789 11.5063 880.3497 0.3047 895.9146 8.6230 903.5213 6.3768 934.0390 14.2966 951.9848 14.9724 962.6043 10.4507 1016.2921 5.7453 1046.6693 25.3301 1053.9077 48.9454 1092.6491 175.8477 1123.2071 44.5671 1130.3458 35.4788 1135.9816 25.6207 1185.0624 78.8993 1200.9153 10.5367 1205.6961 48.5166 1227.0943 523.6854 1248.4490 252.7584 1277.9311 310.0570 1326.0881 6.7685 1329.5295 14.8208 1340.5603 18.0297 1389.3167 43.6663 1418.5568 5.3930 1423.1052 7.5404 1444.2390 13.8385 1447.5834 17.0600 1448.1269 12.7685 1512.2841 18.1798 1513.8670 6.5611 1514.6301 7.8721 1519.4013 9.2358 1526.1181 3.4035 1534.2900 10.4981 1546.8328 1.0156 1599.7864 20.8948 1689.5923 187.8412 1813.1823 257.1641 1819.0897 260.7771 3056.1676 27.5002 3061.7649 18.3554 3062.3071 17.9719 3093.0865 28.5132 3109.7074 7.2579 3131.0972 23.1708 3132.0747 23.9372 3138.6304 6.8141 3146.5223 26.9176 3159.6922 26.5307 3180.3754 4.1071 3265.8469 3.0079 3279.2683 1.5780 3305.2605 0.2859 > 0.50919 GHz 0.35555 GHz 0.23828 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$