NIST 08061409233D 1 1.00000 -730.47057 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 33 0 0 0 0 0 0 0 0999 V2000 4.3707 0.6026 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6527 -0.2258 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 0.4051 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 2.0216 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6295 -0.7812 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 2.2395 1.6977 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 2.8435 0.7394 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3108 8.0906 3.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 8.0016 4.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 6.9951 2.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 6.8159 4.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 3.4388 2.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 3.3384 3.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 4.6193 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 4.4276 3.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 5.7569 2.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 5.6688 3.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 0.0726 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5823 -0.9343 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5037 0.4418 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8737 0.2119 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 1.2577 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5871 -0.8742 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1043 -1.7403 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 9.0306 3.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 8.8731 4.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7158 7.0619 2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 6.7417 4.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 2.3861 3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5026 4.6898 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 4.3489 4.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 6 1 0 4 7 2 0 6 12 1 0 1 2 1 0 2 5 1 0 5 3 1 0 1 3 1 0 8 9 1 0 9 11 2 0 11 17 1 0 17 15 2 0 15 13 1 0 13 12 2 0 12 14 1 0 14 16 2 0 17 16 1 0 16 10 1 0 8 10 2 0 1 18 1 0 2 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 5 23 1 0 5 24 1 0 8 25 1 0 9 26 1 0 10 27 1 0 11 28 1 0 13 29 1 0 14 30 1 0 15 31 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. > 2014-08-06 > U307443 > B3LYP/6-31G* > 1.5455 debye > -730.470574006 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.5899 1.4023 25.3106 0.3801 54.1632 0.0458 75.1227 0.3695 140.1051 0.4603 149.0702 1.1202 185.4596 0.4797 225.9505 0.9722 237.4908 1.4967 271.0177 0.1698 329.7084 14.3262 332.6337 3.0275 411.0222 0.0220 426.4855 3.3196 487.3921 10.1756 498.6788 0.9879 525.2883 0.5148 544.2747 0.1787 609.4035 0.0512 634.4887 4.2174 650.8473 0.0944 717.7248 3.8528 729.4955 1.3887 733.6061 9.9759 766.0722 20.5075 773.9903 2.4607 785.9889 0.2741 810.4654 2.6493 829.1392 3.5879 831.6151 30.1391 879.2003 13.1479 904.5189 2.4972 912.3518 5.6901 922.7737 17.9129 945.9004 0.5706 955.1797 5.4243 956.2309 0.3737 961.0710 2.4529 965.7380 1.0968 980.3144 10.3735 990.4188 0.1154 1049.4197 3.3150 1050.9863 5.7866 1054.5103 1.8193 1138.1942 15.2128 1150.9473 0.9559 1174.6045 222.8292 1179.3002 22.7985 1188.1878 62.9243 1191.6661 533.3869 1221.3422 0.5913 1246.9595 97.6205 1260.4929 5.9605 1270.4246 0.0802 1277.2219 0.0146 1284.1155 73.5887 1295.7005 3.0823 1299.8967 1.4393 1302.3631 72.4982 1397.3217 5.4274 1401.6036 129.7963 1413.3041 41.9309 1427.2725 55.5572 1488.2217 3.7841 1507.9390 0.8663 1514.4334 37.8224 1516.5383 4.3953 1539.7731 2.4714 1565.2312 22.1531 1631.4184 8.5886 1658.2290 43.4896 1683.6720 20.3042 1814.5109 139.8016 3073.6177 43.7459 3080.3692 60.5173 3084.2503 10.4195 3112.9409 12.9974 3121.9884 5.9468 3136.8834 11.9250 3146.7467 50.2483 3177.7832 3.1932 3184.0823 0.7766 3188.4261 9.6322 3196.8390 33.2285 3209.3437 33.0574 3219.4408 8.1286 3280.2332 2.9862 > 1.61461 GHz 0.19464 GHz 0.17857 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$