NIST 08031215023D 1 1.00000 -574.65281 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 6.1270 1.6902 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5196 0.8805 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 1.3469 -1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9534 2.9033 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 -0.2395 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6654 1.2219 0.6735 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 -0.5614 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 0.2328 -1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 6.0205 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2497 4.8376 -0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1138 4.1692 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 4.5326 -2.3618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 1.9790 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8068 3.0142 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3212 2.7809 -2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0837 -0.8568 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8054 0.5878 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -1.4337 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -0.0108 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 6.4253 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 6.7434 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3821 5.7715 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 6 1 0 4 11 1 0 9 10 1 0 10 11 1 0 11 12 2 0 1 2 1 0 2 5 2 0 5 7 1 0 7 8 2 0 8 3 1 0 1 3 2 0 3 13 1 0 4 14 1 0 4 15 1 0 5 16 1 0 6 17 1 0 7 18 1 0 8 19 1 0 9 20 1 0 9 21 1 0 9 22 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 > 22446-37-3 > B3LYP/6-31G* > 2.7072 debye > -574.652813992 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.8409 1.8968 24.0640 0.5705 88.9497 1.1186 134.3525 0.6098 158.2178 1.0529 205.9079 4.0368 244.7514 0.1237 280.4082 7.6111 296.5190 25.8471 344.2295 93.7178 411.4595 12.5927 440.6352 1.4774 475.2547 3.8651 518.8725 11.9058 551.7508 2.0097 589.0483 1.2556 646.8760 9.2571 719.7674 3.2645 750.6857 2.7594 764.1691 53.2785 831.3330 8.5613 848.8500 0.1844 861.5525 21.9969 882.6005 7.0664 945.5065 1.2418 962.7476 1.3857 977.0687 0.7795 1050.8001 35.7541 1077.4722 3.3850 1113.5960 43.6075 1180.9329 156.0402 1185.7101 2.2257 1192.7287 4.2954 1200.7193 19.8324 1218.8381 7.9735 1234.1875 37.0452 1299.0849 107.0575 1301.7171 185.7604 1331.0604 56.1182 1379.7098 50.0299 1381.1027 90.8567 1491.4262 10.5214 1505.0394 52.9333 1507.8026 14.7089 1513.4555 5.8929 1524.4272 7.9931 1557.0973 28.8173 1655.1481 16.8221 1665.9078 15.7110 1817.3599 191.0868 3074.9624 32.2066 3078.4649 10.6741 3149.2602 22.4101 3163.7972 15.5853 3165.8373 3.5940 3181.3450 17.5284 3191.3003 6.2902 3201.6872 13.9836 3214.1864 16.2221 3758.1432 42.6343 > 1.64793 GHz 0.59050 GHz 0.50163 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$