NIST 07281416433D 1 1.00000 -953.17594 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 1 V2000 7.1564 1.6786 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 0.5570 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 2.0023 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4126 2.5074 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8747 -0.2384 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 1.2165 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 0.0942 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 -0.8470 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9928 2.4433 0.8487 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1666 3.8096 -0.6355 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3320 2.0893 -1.2684 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 1.1790 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 1.4192 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6175 2.3437 -1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6872 0.8366 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 -0.3460 -1.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 -2.0446 -0.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 0.9754 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7846 0.3091 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 2.8678 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -1.1272 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 1.4658 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 2.1232 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 0.7369 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 0.5095 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 3.3477 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 2.4474 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 1.9833 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 0.1785 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 1.6362 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 1.3722 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 9 1 0 4 10 1 0 4 11 1 0 7 8 1 0 8 16 1 0 8 17 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 18 1 0 16 18 1 0 1 2 1 0 2 5 2 0 5 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 2 19 1 0 3 20 1 0 5 21 1 0 6 22 1 0 12 23 1 0 12 24 1 0 12 25 1 0 14 26 1 0 14 27 1 0 14 28 1 0 15 29 1 0 18 30 1 0 18 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. > 2014-07-28 > U299439 > B3LYP/6-31G* > 4.0711 debye > -953.175938596 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.1148 0.0967 23.8365 0.0741 28.0113 0.4319 39.1051 0.0546 64.8397 1.3317 73.0412 2.2935 113.4377 2.3377 137.6384 0.0599 145.5544 1.1621 152.9820 2.7266 202.8540 1.1077 209.3789 0.1746 239.3269 0.7738 262.4030 0.4174 304.2728 0.1040 345.3872 2.4179 358.8861 3.1909 397.0963 0.8822 418.2153 0.0637 419.4724 0.2733 457.5176 25.6464 473.9093 3.6931 481.2779 1.6664 527.1841 9.1585 559.9063 3.8484 577.6720 1.4844 610.6175 2.9764 646.8276 1.6485 655.3977 13.5135 712.7998 12.9284 730.6799 29.8424 782.9559 18.6310 795.4537 0.8606 805.3741 1.6742 865.2488 4.3727 873.9419 17.7610 877.8748 29.2926 974.9562 1.0736 979.5304 6.0359 984.3824 7.1275 988.6503 9.8446 1018.8694 53.0892 1026.0277 2.0317 1036.9757 56.9324 1071.6937 31.5725 1091.3721 91.5952 1118.5191 12.6938 1126.0297 296.4551 1143.9622 22.0819 1154.4000 1.5193 1190.8729 253.6014 1215.6007 155.8138 1219.5144 21.8391 1229.6098 13.6248 1278.3476 283.3905 1305.6136 407.0950 1343.4830 266.4685 1346.4812 15.4613 1360.1950 9.2305 1378.3022 1.2921 1427.0454 2.1767 1441.6975 6.9922 1450.8045 32.2513 1453.3882 0.5596 1500.4968 0.3059 1511.9427 3.4798 1520.1008 14.2970 1523.5838 2.5424 1535.1208 8.4904 1559.1035 12.4730 1630.6006 3.5687 1675.0633 0.0892 1754.7501 22.5848 1815.4525 308.2062 3030.9443 21.7858 3039.3225 42.0142 3067.6387 21.1391 3077.3617 7.1222 3082.9637 34.5583 3122.9007 15.1358 3130.4174 18.7053 3146.4492 27.6965 3164.1356 21.9045 3211.8470 4.7417 3220.2204 0.3209 3226.8893 5.8768 3233.4079 1.9877 > 0.82866 GHz 0.15090 GHz 0.13721 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$