NIST 07061518123D 1 1.00000 -543.58790 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 31 0 0 0 0 0 0 0 0999 V2000 3.1659 3.0747 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 3.7228 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 4.1862 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 2.1192 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1966 8.6796 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2905 7.2486 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 3.6707 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0377 0.9913 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0897 5.0421 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 6.4635 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 4.3449 -0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2949 3.7163 1.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 2.4966 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 4.8980 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 4.7460 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9966 1.6798 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 2.7020 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1433 9.2160 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4165 9.2488 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9532 8.6837 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1017 6.7165 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5696 7.2762 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 4.5079 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 3.0222 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 3.1011 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 0.3199 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 1.3840 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 0.3903 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8446 4.4699 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3350 5.0417 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 6.9820 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7100 6.4148 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 5 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 6 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 9 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. > 2015-07-06 > R468254 > B3LYP/6-31G* > 1.8388 debye > -543.587897132 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.6446 0.1770 37.5042 0.4012 56.0932 0.9934 68.4394 0.0514 80.2655 0.2668 98.5134 0.0246 123.3837 0.4575 154.5599 0.2746 167.7220 0.2154 206.8820 0.5154 230.2525 1.7648 247.5583 0.5446 253.3003 0.2711 260.3479 0.6151 311.4275 7.9282 328.8001 2.1177 407.6491 3.3420 425.3778 1.0411 465.2549 4.2975 511.3930 7.2581 672.8863 1.3751 748.3481 5.5654 754.7139 3.5228 775.5778 0.5618 792.8200 4.8159 823.6978 7.5352 851.5852 10.1785 903.1093 1.2654 918.7390 5.1147 943.6462 0.8750 970.4627 1.5977 1005.0539 19.4341 1035.8309 1.1702 1037.8461 3.3614 1051.2534 19.2293 1065.1446 2.1881 1068.6088 2.6729 1110.3680 162.8160 1132.1067 2.6642 1144.3863 5.9638 1194.3008 1.1195 1212.0412 2.0900 1264.3305 240.3764 1281.0182 18.0429 1290.8893 1.4458 1305.3414 19.3737 1315.4695 50.5631 1345.6856 1.1316 1346.5527 3.7391 1350.7632 8.4090 1370.3896 6.6838 1396.5289 4.1559 1403.5869 0.6112 1405.8747 6.7704 1438.8117 4.2602 1440.9344 2.3673 1444.3551 0.8353 1444.4769 1.9740 1513.9453 3.0198 1515.6408 4.1650 1519.3454 0.9003 1521.6311 3.7931 1528.9530 1.4499 1530.0596 3.9971 1530.2229 4.9696 1531.3042 5.5100 1535.4443 2.3520 1539.1897 4.6790 1542.3409 4.1658 1815.2306 190.1963 3026.3240 21.8725 3041.8217 29.2813 3043.3792 7.0801 3046.8687 34.2104 3046.9759 21.9602 3049.1348 13.6936 3054.9215 25.6642 3056.9088 16.7659 3059.6250 14.3711 3080.6238 6.6451 3082.5203 33.6574 3091.4704 11.6235 3092.7539 12.5198 3111.5308 48.7505 3114.0620 23.1223 3115.6052 54.9513 3115.9901 48.1411 3117.3573 51.7919 3124.8065 47.8491 3139.3150 28.4776 > 1.47258 GHz 0.39283 GHz 0.34516 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$