NIST 08031214543D 1 1.00000 -351.60652 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 34.0114 30.0507 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2844 29.1934 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2583 31.5695 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0295 27.6890 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0610 32.1165 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9265 32.3216 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2925 27.0894 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3201 27.0886 0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4293 29.8525 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 33.3713 29.7470 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 35.9204 29.4862 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 35.8767 29.3622 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8456 31.7484 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 34.4287 27.5119 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2053 33.1997 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 36.0520 31.6568 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 34.5328 31.9304 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 33.0893 33.3995 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 32.3589 31.9704 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 32.2974 32.1767 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 34.1727 26.0045 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 33.2906 27.5170 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8584 27.2691 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 36.1909 26.1295 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 5 1 0 3 6 1 0 4 7 1 0 4 8 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 5 17 1 0 6 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 7 23 1 0 8 24 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. > 2012-08-03 > 627-59-8 > B3LYP/6-31G* > 1.4454 debye > -351.606524802 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.2392 0.9825 78.7578 0.0046 125.1470 0.6951 149.5612 0.4787 226.9974 0.0774 247.4350 0.3748 258.5508 0.3513 260.3377 0.0619 307.4688 109.9228 319.2993 9.7697 387.1370 0.3987 406.6223 3.4830 456.6481 3.6763 464.5567 0.3832 523.6370 12.7937 781.7190 1.3353 817.5092 0.5737 862.2874 0.4016 936.6538 1.1415 938.3248 4.2153 962.9714 13.8524 972.5132 18.6902 976.2288 0.0599 1047.1516 7.2710 1061.4430 1.1248 1088.1688 2.2083 1126.5650 73.0032 1161.5928 5.1709 1200.8916 14.9519 1205.3919 2.8631 1244.4947 13.0285 1286.8050 6.2772 1319.8735 19.2755 1337.2413 1.5657 1367.1152 8.0152 1389.4862 5.1900 1398.0215 13.1769 1417.8287 5.7868 1427.7182 5.7575 1438.8378 13.5746 1447.0091 18.3228 1448.8580 5.8786 1509.4126 0.0881 1518.7978 0.8758 1522.0140 3.1171 1527.7081 1.3909 1528.1725 1.8080 1533.9646 2.1879 1536.1366 3.5951 1541.2695 10.8244 2961.8340 55.6423 3006.1846 11.1427 3014.6437 26.5005 3034.2641 29.4064 3039.6762 30.8943 3040.4169 20.9724 3044.7724 16.9375 3048.7118 26.2576 3088.3075 35.5341 3096.5257 9.2300 3102.1783 52.8676 3103.4123 69.5745 3107.9283 52.7395 3119.6833 34.1692 3126.1373 33.3372 3738.6087 5.0102 > 3.97404 GHz 0.81566 GHz 0.77304 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$