NIST 07101512433D 1 1.00000 -696.22542 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 36 0 0 0 0 0 0 0 0999 V2000 51.7592 29.9880 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4500 29.2232 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6700 27.8876 -0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 49.3432 29.7138 0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 51.5669 31.5055 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4894 27.0698 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8937 32.2740 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7079 33.7966 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0289 34.5762 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 53.8399 36.0985 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1634 36.8731 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 54.9692 38.3900 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 56.2716 39.1837 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 56.1446 40.6983 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 57.3575 38.6383 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 52.3624 29.6545 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 52.3161 29.6672 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 50.9509 31.7992 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 50.9880 31.7831 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 49.8450 26.0398 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 48.9240 27.2413 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 48.8459 27.2911 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 53.5057 31.9743 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 53.4700 31.9878 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 52.0968 34.0951 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 52.1297 34.0811 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 54.6399 34.2786 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 54.6074 34.2922 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 53.2284 36.3959 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 53.2597 36.3820 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 55.7789 36.5822 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 55.7474 36.5978 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 54.3605 38.7155 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 54.3957 38.7033 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 55.5106 41.0672 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 55.6659 41.0053 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 57.1338 41.1554 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 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. > 2015-07-10 > 18993-09-4 > B3LYP/6-31G* > 1.2023 debye > -696.225422251 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.7547 4.9234 20.3232 0.9495 29.8279 0.1728 31.9636 1.0257 55.6499 0.0015 63.6657 0.7507 82.3760 0.3670 96.9064 0.0509 110.1918 0.0080 123.1060 0.4366 129.3711 0.1471 155.5406 2.7894 156.5306 0.9765 158.4034 1.6740 164.3015 0.0232 181.9250 5.8018 244.9260 5.4186 311.6183 12.2574 319.3421 2.7132 377.4046 6.9994 446.1233 3.4508 466.1195 0.6932 476.2018 0.1072 518.0435 4.4728 582.1060 3.4673 601.5910 10.0771 705.7488 5.5785 729.7941 2.7974 737.9142 5.3310 751.2174 1.2612 790.9834 0.9383 832.3294 0.8032 852.1198 1.3543 902.1894 9.0707 923.1693 2.0118 946.1115 14.7259 987.7077 0.2246 999.4342 2.8362 1016.9740 2.7296 1031.9600 11.1013 1040.6114 2.0196 1063.1478 2.0123 1068.2024 5.6554 1073.0839 0.2055 1085.8562 0.5522 1125.8684 4.2057 1146.4827 0.5516 1164.5628 0.9160 1185.8580 0.9896 1188.0132 107.2740 1206.2541 176.9378 1222.8382 70.9126 1241.7884 0.0383 1251.0841 106.0448 1281.3567 0.1380 1294.7530 17.2848 1318.6747 0.0386 1336.2060 91.0549 1338.8052 0.2613 1340.1792 4.8983 1352.6481 0.0038 1354.2111 0.0069 1376.3396 10.9965 1405.9328 23.2857 1413.4561 70.4452 1425.5772 0.9749 1428.6798 0.2377 1432.4567 15.4269 1483.1369 3.5800 1491.8378 7.8404 1493.8451 14.9149 1496.9904 16.3911 1506.4885 9.8702 1513.1506 0.6049 1513.1666 5.6175 1515.4873 0.0415 1516.6610 0.0203 1523.7972 4.4495 1525.7349 8.6432 1534.6680 0.0199 1543.4501 5.0678 1814.3605 125.3756 1825.8647 184.7883 3009.8010 4.8514 3013.3359 1.8052 3015.2369 0.6522 3016.7819 12.9728 3025.3621 92.4774 3032.4194 0.4558 3035.7452 6.7816 3041.1792 7.3754 3043.1396 4.3309 3049.6808 3.6610 3049.7761 0.5199 3053.4501 27.5203 3054.5194 51.8855 3068.0113 37.3939 3072.6528 25.4922 3073.5161 34.2534 3093.5811 45.7471 3097.2082 80.9319 3106.7832 16.5137 3147.0024 23.5284 3164.6404 12.2311 3179.0977 19.5559 > 3.75213 GHz 0.09536 GHz 0.09353 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$