NIST 07011519263D 1 1.00000 -502.83886 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 27 0 0 0 0 0 0 0 0999 V2000 1.9969 1.6238 4.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 2.6724 5.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 0.7350 5.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 2.3138 3.7638 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1879 0.7788 4.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 2.8734 2.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 1.6404 3.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 2.5928 2.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 3.7414 1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 3.2081 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 4.3383 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 4.0763 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 3.2357 6.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 3.3865 5.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 2.1914 6.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.3419 5.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 0.1958 6.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 0.0045 4.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 0.0277 3.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6199 0.2372 5.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9739 0.9989 3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 2.2007 4.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 3.9291 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 2.9899 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 5.0102 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 4.5389 0.0209 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 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 5 1 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 7 5 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 6 2 0 0 0 0 8 7 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 8 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 10 2 0 0 0 0 12 26 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. > 2015-07-01 > 1198-96-5 > B3LYP/6-31G* > 1.6982 debye > -502.838858420 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 65.4304 0.8655 131.9191 0.6412 195.4448 0.1952 228.4570 0.1366 254.4148 0.2526 266.1369 0.4425 285.7747 1.7933 327.3178 0.2809 336.6840 0.7371 438.3547 0.5210 449.3282 4.5323 457.5267 1.7527 477.9792 0.5713 497.7480 0.9791 546.9780 0.9087 588.2721 1.0429 649.0473 0.8252 718.7814 0.4513 733.0618 0.8106 760.9623 8.5413 770.1441 41.5540 843.6198 6.8333 866.9715 1.9564 905.2103 10.3146 917.4616 1.2945 937.8874 4.2345 947.0900 10.4553 969.8233 0.0734 971.8684 36.9487 1014.1355 0.4018 1026.7701 1.8420 1062.9865 0.5503 1067.8665 4.5180 1136.1194 8.2795 1158.3394 39.3191 1185.6956 16.3779 1192.4608 62.7673 1212.7127 6.8571 1257.8639 95.9273 1274.8856 18.3721 1288.5828 46.5793 1297.8244 43.0984 1314.0911 10.0383 1357.0986 25.3232 1388.4472 12.4287 1393.9393 3.8610 1427.4594 11.7449 1444.6099 9.8197 1502.1641 3.0961 1503.4464 36.2456 1508.9801 1.3569 1519.9933 2.9803 1524.0020 4.4155 1524.9305 6.0815 1536.7168 52.4527 1545.7638 29.5465 1638.6531 29.3262 1667.4313 21.8018 3028.3012 25.0075 3048.4130 16.0521 3054.5226 15.5733 3060.8504 25.0795 3071.8852 31.9421 3094.4925 31.1738 3123.7002 6.3180 3131.8413 41.4564 3133.8679 20.7178 3136.6698 29.4718 3168.9260 12.1347 3186.9978 10.7826 3204.4214 29.3549 3214.2946 14.3941 > 1.99655 GHz 0.70108 GHz 0.58966 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$