NIST 06301514593D 1 1.00000 -194.34214 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 12 11 0 0 0 0 0 0 0 0999 V2000 0.9637 1.6823 0.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 3.0687 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9697 1.0530 1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 1.3338 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 3.6403 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 3.4092 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 3.2855 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 1.3426 2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 -0.0197 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1129 0.7538 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4976 1.0502 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 2.3916 1.1733 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 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 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. > 2015-06-30 > 540-67-0 > B3LYP/6-31G* > 1.2789 debye > -194.342141533 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 106.9922 2.2761 208.9473 1.9270 245.8281 0.9096 382.0313 4.8720 463.4707 5.2378 811.1740 2.6098 858.9571 10.0154 1002.6544 19.7081 1099.7543 23.1717 1146.6571 45.0179 1189.5611 8.0309 1210.9881 99.4297 1249.8769 9.7752 1349.0765 8.3296 1416.1011 7.9313 1440.2158 27.3519 1501.1443 1.5026 1512.7521 5.1110 1520.5411 0.4968 1525.4281 2.4153 1536.6817 2.7590 1546.9372 6.5077 2982.7154 48.6718 2992.6691 78.6751 3038.5303 53.5145 3054.1330 28.6348 3087.4632 18.7690 3119.5707 48.6230 3129.8640 24.1986 3131.9443 46.2844 > 16.09684 GHz 5.08552 GHz 4.45651 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$