NIST 06221407003D 1 1.00000 -423.19581 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 18 0 0 0 0 0 0 0 0999 V2000 51.9622 30.8919 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7851 30.0053 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6360 30.7300 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 50.8036 28.7878 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 53.2094 30.3800 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4292 29.9564 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4257 31.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6570 30.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.9412 31.3903 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7798 31.9628 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 53.3080 29.2948 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 47.6146 30.6818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 48.3769 29.3211 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 48.3770 29.3210 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 54.3193 32.2499 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 55.7436 29.5335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 56.7674 32.4712 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 57.5501 31.1405 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 57.5502 31.1404 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 2 4 2 0 3 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 1 10 1 0 5 11 1 0 6 12 1 0 6 13 1 0 6 14 1 0 7 15 1 0 8 16 1 0 9 17 1 0 9 18 1 0 9 19 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. > 2014-06-22 > 689-89-4 > B3LYP/6-31G* > 2.0803 debye > -423.195807918 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 56.0398 1.8266 85.7232 0.4034 115.7325 0.0092 125.5573 0.4308 141.8392 0.3256 201.6126 2.8798 224.2205 2.1033 266.0387 0.8358 298.2893 8.6501 332.9269 3.1000 347.3555 14.6048 451.0475 4.8286 560.3962 2.1923 720.6077 5.4791 731.6927 5.8378 819.9634 12.1651 896.4559 10.0884 926.4775 21.2398 966.3001 11.3728 991.3159 2.4908 1052.5766 10.6890 1053.9520 42.9912 1075.5445 0.9295 1118.3043 13.9754 1179.7388 272.5412 1185.1739 0.7578 1218.7974 1.8770 1232.4835 126.3331 1286.7948 265.0706 1338.9098 9.3091 1349.3093 19.8672 1376.0219 211.8353 1441.7533 1.3073 1491.9784 16.8730 1506.1428 6.9622 1511.3241 5.4004 1516.5969 7.0124 1525.2095 10.7932 1688.1512 134.9148 1720.2190 137.1673 1796.4155 163.2380 3032.2735 32.0719 3070.3725 41.6454 3077.3838 19.2429 3122.3428 9.1815 3142.1623 24.5056 3149.2208 2.6902 3155.2062 34.1877 3175.8210 19.2346 3176.4938 9.7013 3205.0133 8.2850 > 8.21731 GHz 0.50936 GHz 0.48252 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$