NIST 07081506283D 1 1.00000 -845.56847 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 37 0 0 0 0 0 0 0 0999 V2000 1.2725 8.1091 1.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 8.4288 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 9.4690 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5285 8.9033 -0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6110 9.8016 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8867 9.0560 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 9.9570 -0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8872 10.0444 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6114 10.7903 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9695 10.9431 0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5339 9.8891 0.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2771 10.4596 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2210 9.3865 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2255 11.7396 -1.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2812 11.4181 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2349 10.3772 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 7.9120 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3626 7.5343 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 8.8221 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 9.7249 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 10.3884 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6747 10.1596 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 10.6820 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8234 8.6944 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0038 8.1762 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8235 9.6851 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0050 9.1649 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6745 11.1529 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4944 11.6695 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0662 11.3284 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2449 10.8038 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2532 9.0425 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4320 8.5177 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2913 11.9368 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2835 11.0247 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1352 12.3117 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2899 10.1199 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3963 9.4586 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 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. > 2015-07-08 > 4792-15-8 > B3LYP/6-31G* > 0.0025 debye > -845.568466116 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.5155 1.6849 16.9109 1.3012 27.6692 0.2922 34.3328 0.0000 53.3765 0.0000 62.5512 1.2856 70.4651 0.0000 88.3809 1.1528 90.5603 0.0002 117.4092 2.5507 119.0351 0.0002 134.9262 0.0000 145.4793 1.0304 164.2780 0.0045 165.6702 14.3719 189.2994 23.9639 198.9247 0.0000 237.2721 0.0000 288.0808 6.6838 340.4332 0.0006 346.2088 8.6816 402.8641 38.8799 445.2444 0.2122 454.7183 2.7557 456.9228 251.9185 509.9426 0.0010 529.0845 6.9678 572.1256 9.9491 587.0381 0.0000 838.2508 0.0546 845.4292 0.0000 852.8644 1.1138 875.4786 43.1026 877.6049 0.0146 916.1223 0.0045 916.3074 25.3265 1015.8634 70.4002 1042.1541 0.0001 1056.2233 13.8875 1059.6053 0.0007 1076.0975 0.0001 1090.1642 188.2438 1094.8685 0.0001 1119.0244 37.2517 1141.1403 0.0002 1146.5559 11.8894 1163.0308 0.0083 1166.1475 0.0212 1168.2601 0.0019 1168.6074 343.8243 1182.4297 0.0292 1182.8139 0.0387 1187.7673 686.9067 1197.2291 0.0037 1237.7053 0.2047 1247.7070 0.0005 1248.9423 33.1166 1249.4417 0.0009 1256.0095 12.5217 1278.0854 0.1963 1278.1154 39.6547 1308.7863 0.0001 1310.7535 0.0657 1310.8551 0.0106 1348.0490 139.2884 1364.7560 0.0001 1385.9867 18.0931 1401.7137 0.3575 1401.7968 3.2600 1417.1541 0.0001 1426.2994 57.1467 1451.6093 0.0001 1456.2561 96.0326 1464.2557 0.0001 1481.8470 2.4726 1496.8195 0.0000 1529.8288 3.6637 1529.8829 2.8839 1533.5412 12.8998 1533.5655 4.8035 1543.5892 0.0001 1549.1052 21.3272 1560.5577 0.0003 1562.4559 7.7072 1567.9416 0.0001 1570.2251 0.0617 2989.2888 0.1508 2990.2401 26.9862 2990.8388 0.8402 2991.1006 66.9443 2999.5911 0.1097 3000.5543 57.0905 3000.8704 5.0188 3002.2896 38.1486 3005.3775 12.3649 3006.1068 212.9425 3018.6569 0.0512 3020.2510 5.7728 3020.7160 1.1287 3034.8304 0.7118 3034.8770 185.5534 3044.9118 103.6367 3047.6914 42.9666 3048.1838 148.8335 3105.6003 42.4321 3106.0956 39.5000 3724.6475 27.4510 3725.4420 26.1049 > 3.41988 GHz 0.07661 GHz 0.07565 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$