NIST 06201420283D 1 1.00000 -456.66685 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 13 0 0 0 0 0 0 0 0999 V2000 0.8789 -0.1852 -0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 0.8285 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 -0.9328 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 -0.4052 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -2.1090 -1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 0.7369 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 1.8074 1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 1.7929 1.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 -2.4872 -1.6126 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 -0.7982 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6238 -2.6424 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8283 1.4117 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 2.5893 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 2 6 2 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 4 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 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. > 2014-06-20 > 823-82-5 > B3LYP/6-31G* > 6.0210 debye > -456.666851877 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 116.5005 0.0002 126.5981 0.1950 139.8404 0.0866 227.9272 17.5912 246.1904 17.3975 347.8198 0.0001 467.3878 0.6919 529.0875 1.0856 632.9569 0.0000 665.8193 0.2089 719.5480 1.0862 814.3516 98.6027 817.7555 44.1543 894.6738 0.0000 986.0759 14.9828 1002.7510 0.0000 1011.8640 0.2641 1013.1941 68.4429 1058.7383 26.3908 1211.1640 92.8484 1274.6784 125.1987 1320.1363 16.3729 1382.4936 2.3112 1426.9210 7.8437 1460.5974 11.6169 1541.5922 0.5392 1610.6205 9.8197 1790.3213 203.1478 1803.3259 285.5620 2935.5672 186.7672 2937.0520 54.8594 3267.8846 1.0709 3280.0708 0.0001 > 3.26184 GHz 1.16989 GHz 0.86106 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$