NIST 08031215013D 1 1.00000 -859.29773 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 -5.5042 -2.3295 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1186 -2.1661 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 -1.5231 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6769 -1.1966 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6036 -0.3809 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9728 -0.5313 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 0.8999 -2.1051 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 0.4050 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 1.2255 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 2.2959 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 2.9719 -2.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 0.4372 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8686 -3.0948 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9506 -2.8073 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9703 -1.6526 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1536 -1.0740 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 2.4718 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 0.6255 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 -0.5288 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 1.2072 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 8 12 1 0 9 10 1 0 10 11 2 0 9 7 1 0 7 5 1 0 5 4 1 0 4 2 2 0 2 1 1 0 1 3 2 0 3 6 1 0 5 6 2 0 6 8 1 0 9 8 2 0 1 13 1 0 2 14 1 0 3 15 1 0 4 16 1 0 10 17 1 0 12 18 1 0 12 19 1 0 12 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. > 2012-08-03 > 22053-74-3 > B3LYP/6-31G* > 4.5164 debye > -859.297734392 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 83.9540 0.9135 121.8385 0.0023 145.8357 1.2847 163.6154 7.4583 189.2423 5.9543 228.4114 1.5760 261.8246 1.0331 338.8206 3.1868 362.5815 1.5595 418.1177 2.5028 439.3213 1.7953 505.1318 1.4954 509.2967 1.6326 529.6373 4.5743 613.2312 0.9230 637.8113 16.8489 674.6536 21.8571 723.1973 2.7276 742.7958 15.8271 775.3165 33.9281 832.4426 0.1847 870.0980 0.0032 947.3595 0.7241 987.1648 0.0435 1002.4311 0.4764 1037.6608 17.2036 1049.3144 0.2836 1069.9130 0.8984 1074.2920 1.7268 1099.0395 14.8526 1166.2781 1.3007 1196.7240 5.4936 1231.8438 113.8189 1297.1700 14.9187 1368.4444 22.1940 1385.7864 28.0317 1421.2208 6.6974 1447.4033 2.2563 1480.3873 11.9236 1504.9542 3.8628 1510.6240 7.4540 1512.3661 30.6647 1589.9536 43.5855 1618.9912 18.7836 1651.1902 10.7307 1765.9708 362.9042 2950.3659 119.6108 3048.5842 18.8458 3096.3598 12.5187 3158.6064 15.4816 3189.0787 0.1284 3197.0547 4.4380 3207.1629 20.0011 3215.7157 22.7014 > 1.70551 GHz 0.62937 GHz 0.46104 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$