NIST 07251215383D 1 1.00000 -426.80800 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 24 0 0 0 0 0 0 0 0999 V2000 1.3399 0.4565 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -0.2573 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4407 0.2332 1.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -0.3525 2.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 0.2428 2.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 -0.3290 4.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -0.0341 -0.3971 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 0.5556 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5799 -0.0434 -1.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 0.2677 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 1.5445 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -0.0675 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 -1.3453 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 -1.4484 2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 -0.1635 3.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9996 0.0558 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 1.3318 2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 -1.4151 3.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 0.1156 4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -0.1307 4.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 1.6499 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 0.3709 -2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2238 0.1531 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 0.3895 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 -1.1276 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 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. > 2012-07-25 > 18854-32-5 > B3LYP/6-31G* > 0.0780 debye > -426.807998468 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.2763 0.1940 54.5590 1.6423 66.1468 0.4625 88.3254 0.8772 109.8624 0.3046 144.9122 0.0838 166.3602 10.3967 169.9310 0.3648 231.8568 0.2204 257.5398 0.8132 258.4279 0.2103 317.3752 2.0872 418.9446 4.1894 495.9089 0.9453 536.7566 0.9498 775.1263 1.5751 830.1001 0.4816 847.7208 0.0471 905.2723 12.4421 913.4320 1.9714 917.2490 4.9088 1016.2007 27.5481 1051.4472 7.0133 1063.7503 1.8175 1092.4603 4.0847 1153.3350 13.4432 1168.3453 0.3748 1171.6791 0.3646 1177.2758 420.7886 1188.4947 81.6241 1199.5602 4.5107 1212.7149 0.1265 1249.2944 11.1710 1283.4340 2.2979 1309.2792 0.2796 1310.6291 1.4122 1330.5153 0.2003 1344.7685 41.8064 1368.8815 51.6341 1417.4444 1.0154 1436.6120 0.0429 1442.4979 1.1052 1457.6583 36.9145 1488.8323 0.5075 1514.3873 4.7436 1523.6691 1.3073 1530.2742 6.3048 1531.1290 3.2525 1537.1973 2.3709 1545.2916 0.3597 1550.9518 17.6667 1566.6954 0.0393 1570.4833 0.1948 2963.5742 39.7165 2972.6361 32.5426 2989.3176 0.6547 2989.7838 55.4391 2993.7876 129.6177 2999.1025 67.7950 3009.1829 0.0099 3035.5006 115.3658 3044.7553 25.0606 3052.8154 32.8313 3059.6706 19.0507 3084.5813 4.6425 3111.2630 68.1301 3119.0890 36.3636 3130.4996 30.0507 3135.2063 30.9252 > 10.51867 GHz 0.39071 GHz 0.38304 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$