NIST 07091422243D 1 1.00000 -967.82496 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 29 0 0 0 0 0 0 0 0999 V2000 -2.8097 -0.1441 1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -0.1007 1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 -1.0875 2.7524 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 1.0334 2.3039 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3844 -0.3958 0.6799 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -2.3376 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 -1.0808 1.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 -2.8887 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 -3.0457 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 -1.9841 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 -4.1240 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 -0.8986 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 -2.0386 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 0.1417 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 -1.0045 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 0.0686 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 -4.2780 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 -4.8143 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 0.8423 2.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0335 -2.6886 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 -4.5402 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 -2.8748 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 0.9677 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 -1.0311 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6555 0.8661 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -4.8319 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4384 -5.7763 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 2 7 1 0 2 19 2 0 16 15 2 0 15 13 1 0 13 10 2 0 10 12 1 0 12 14 2 0 16 14 1 0 12 7 1 0 7 6 1 0 6 9 2 0 9 17 1 0 17 18 2 0 18 11 1 0 11 8 2 0 10 8 1 0 6 8 1 0 9 20 1 0 11 21 1 0 13 22 1 0 14 23 1 0 15 24 1 0 16 25 1 0 17 26 1 0 18 27 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. > 2014-07-09 > U328374 > B3LYP/6-31G* > 2.9935 debye > -967.824955572 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.6633 0.2786 59.7317 0.6438 101.6883 0.5284 116.1540 0.4957 143.1207 0.1890 159.1339 0.2437 206.3746 2.6657 221.3244 0.5377 239.3279 3.6460 299.7006 0.2064 322.4920 1.0281 357.3543 0.0184 404.5854 4.9162 426.4495 1.9170 437.9760 2.7793 458.9282 0.6150 466.0727 1.1518 518.6757 5.3206 531.2156 2.0222 560.7875 15.9356 577.9690 0.2275 581.0330 0.9514 632.8127 4.0030 650.3072 3.8496 691.3531 28.1362 735.3676 20.9239 739.1524 9.0039 745.0307 2.9929 760.0264 10.0498 773.0091 74.3909 776.1068 6.6253 794.1777 0.1780 873.2582 0.9854 873.7148 10.5870 885.6476 0.8166 938.7053 0.0898 946.9988 1.4087 967.3996 33.2722 979.7336 0.3238 989.6364 0.2433 1027.8499 0.3183 1061.0647 1.4121 1073.4125 14.6682 1114.3496 90.5206 1152.6373 22.6761 1167.9159 86.3591 1186.6439 163.1892 1192.3431 50.5738 1204.1839 31.4990 1222.1330 99.7840 1248.0220 18.9771 1267.8974 33.7721 1284.8049 396.5900 1343.8277 4.4514 1352.3275 3.9448 1375.5666 0.9614 1390.0717 51.9217 1420.5412 59.1940 1491.2443 80.5759 1504.7266 39.3232 1525.3184 22.3900 1539.8621 17.8894 1640.0539 0.0845 1645.8716 1.7486 1654.4858 2.9848 1669.5364 0.0669 1784.2999 349.2706 3189.9412 1.5996 3191.6795 0.4977 3200.3042 10.6571 3202.0364 13.4351 3213.3497 31.7957 3214.8303 21.9146 3291.9263 1.9021 3308.0454 1.5068 > 0.53402 GHz 0.35663 GHz 0.22374 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$