NIST 08101209293D 1 1.00000 -542.31052 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 30 0 0 0 0 0 0 0 0999 V2000 -2.1283 0.5696 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 0.7402 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 1.4419 -1.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6317 0.9210 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 1.5638 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1922 1.5030 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8839 0.2732 -1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7635 2.7651 -1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7064 -0.5741 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -0.0902 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 1.0045 -2.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1404 -0.0437 1.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 -0.4692 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -0.2357 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2619 1.2527 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5112 1.9026 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0096 2.6093 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0484 1.1996 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6458 0.1079 -2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8072 2.9111 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 3.6385 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7252 2.6923 -2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1450 -1.4167 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 -0.4696 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 -1.0998 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 0.1468 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 1.2950 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 1.7365 -2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 0.0362 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 -0.7143 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 10 1 0 4 11 1 0 6 7 1 0 6 8 1 0 7 9 2 0 10 12 1 0 1 2 1 0 2 5 1 0 5 6 1 0 6 3 1 0 1 3 1 0 1 13 1 0 2 14 1 0 2 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 10 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 12 30 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. > 2012-08-10 > 33081-35-5 > B3LYP/6-31G* > 1.5956 debye > -542.310522533 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.7383 0.6840 39.2044 0.2284 66.5668 0.0608 117.3705 8.5152 126.4761 2.4992 170.7917 1.8054 213.2899 2.6367 229.5841 0.5779 238.1173 0.7357 266.8792 100.5872 293.4258 0.9900 312.1873 2.1441 326.1254 2.4954 348.3162 4.0846 362.9547 2.5641 419.3251 2.1885 452.1108 7.7007 504.4814 8.7751 535.1794 5.7439 588.1891 4.6941 676.3744 2.4759 705.8044 7.8953 755.7569 1.0384 808.6532 4.0309 878.0168 12.5848 908.1962 8.8835 926.3671 10.4628 929.9724 3.3483 942.7923 34.4757 960.2106 7.8152 981.1528 7.3547 1013.0495 6.9151 1033.4519 9.2030 1044.9635 17.2723 1058.2491 35.0541 1072.2585 51.5292 1075.5727 55.1622 1110.7841 6.4155 1133.1875 93.2134 1138.4634 17.4490 1156.0829 10.5990 1190.6082 8.6887 1230.3799 10.2807 1251.1634 2.7796 1275.3196 40.0374 1286.2726 14.0198 1290.4275 14.8483 1328.6071 1.0827 1334.0905 2.9262 1342.4204 0.9607 1353.6053 12.5111 1361.3503 8.1100 1374.5988 3.4141 1426.1277 4.4376 1430.7903 2.7834 1436.0033 8.3714 1469.3912 7.1620 1479.0693 3.4584 1512.4798 2.1105 1518.8512 0.8628 1525.7271 5.5636 1526.5408 1.8145 1536.6888 7.4226 1541.7670 7.1742 1549.9845 5.5976 1726.3662 3.4950 2969.3548 9.9507 2978.7518 84.5781 3008.3266 59.7263 3040.4871 21.5482 3045.9395 52.7489 3054.6749 17.0464 3072.8626 30.5562 3094.2446 18.1112 3101.8906 49.3337 3118.4827 16.2614 3126.8929 18.8989 3132.7933 24.8271 3144.9814 19.0092 3148.2864 22.7918 3159.7829 13.2747 3166.1462 8.4747 3237.7732 19.6103 3754.2995 13.1820 > 1.52170 GHz 0.56553 GHz 0.50631 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$