NIST 08011214483D 1 1.00000 -349.17746 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 21 0 0 0 0 0 0 0 0999 V2000 0.1205 0.1265 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 0.2563 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 0.1040 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 0.3376 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.6329 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 1.6967 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 1.5267 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 2.5840 0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -0.8007 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1453 0.9611 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 1.1381 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -0.6215 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7597 -0.3191 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 0.1248 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 -0.6408 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 -1.6645 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 1.9010 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 2.5388 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 1.5459 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 2.4493 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 5 4 1 0 4 6 1 0 6 7 1 0 7 3 1 0 5 3 1 0 3 1 1 0 1 2 1 0 4 2 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 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. > 2012-08-01 > 1632-68-4 > B3LYP/6-31G* > 1.4460 debye > -349.177461900 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 112.2726 0.3367 269.8344 1.0366 332.9655 125.5142 347.8378 4.7412 414.4124 5.8821 440.3904 0.1410 513.2267 5.2797 557.1739 4.8864 750.0598 1.7939 767.2240 0.5020 819.3430 0.9509 823.7059 2.1621 845.8416 1.5878 895.4793 0.5533 931.5008 1.3471 953.0866 6.7973 963.4458 2.0281 968.1440 0.5854 978.2333 1.2572 1008.9781 0.6308 1052.3189 54.0385 1079.1714 3.5275 1111.8620 5.0162 1145.3712 6.6817 1153.3352 11.4123 1188.1893 2.2175 1206.7158 11.9104 1247.3974 0.7597 1268.3488 50.7962 1285.2765 1.9165 1298.4784 0.4862 1310.9081 8.0595 1330.4954 8.1777 1344.5578 3.2496 1353.1829 0.4933 1367.4723 0.6226 1388.6300 16.7704 1439.6958 3.2842 1512.5592 0.8447 1519.2362 3.9426 1525.4608 3.8598 1547.2709 2.2010 2992.2131 57.4455 3053.6484 33.8538 3055.9128 24.6706 3066.3876 24.7305 3068.7804 57.4361 3084.5557 75.0317 3096.3412 10.7267 3100.5151 45.7645 3103.2746 42.8354 3113.8350 28.1639 3127.5184 31.8645 3733.2259 10.4958 > 3.13298 GHz 2.09207 GHz 1.90951 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$