NIST 07091508243D 1 1.00000 -503.04049 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 26 0 0 0 0 0 0 0 0999 V2000 52.3107 30.0630 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5947 29.2668 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3434 27.7847 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5342 31.5627 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 53.8799 26.8756 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3958 32.2213 -0.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 53.5777 32.1222 0.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 53.6430 25.3916 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4974 33.6542 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 54.9262 24.5869 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 54.6883 23.0740 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8762 29.7833 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 51.5363 29.8350 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 54.0217 29.6215 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 54.3380 29.4936 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 52.6577 27.4480 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 54.5667 27.2130 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 52.8930 25.1702 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 53.2196 25.0423 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 50.5060 34.0157 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 51.7827 34.0298 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 52.2418 33.9810 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 55.6811 24.8297 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 55.3452 24.9140 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 55.6158 22.5268 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 53.9623 22.7982 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 54.2957 22.7199 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 5 2 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 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. > 2015-07-09 > 1732-00-9 > B3LYP/6-31G* > 1.5616 debye > -503.040488467 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.2565 0.4900 31.1199 0.0392 50.7817 0.3425 68.4267 0.0353 90.9206 0.0619 106.3892 0.1401 137.3595 0.4585 164.8499 1.5223 175.5259 6.1560 239.2707 0.2982 261.0165 1.4347 280.3476 2.1618 293.7372 1.5691 329.3738 22.7963 425.4055 0.2397 466.3327 2.0064 547.8382 2.0469 583.1321 3.4315 705.1789 5.4999 752.4241 1.6976 775.2300 5.8934 821.1847 3.3057 887.2226 2.4379 907.1620 2.1829 908.3641 7.1581 988.9966 1.3482 1012.3551 11.2831 1016.1671 22.6795 1041.8933 0.2971 1060.7006 7.2426 1077.1697 10.5171 1100.8723 1.6814 1122.5777 2.4345 1154.6450 1.2660 1185.6874 1.0461 1206.0306 206.9589 1213.2706 27.8237 1225.2478 144.6240 1268.7650 3.6712 1305.7327 1.9740 1317.5373 86.0349 1320.2112 7.3863 1334.9621 5.4645 1352.4374 0.7214 1373.5520 25.9309 1404.8832 25.0128 1418.6566 34.6775 1439.8178 0.9249 1490.8096 6.9958 1494.0675 14.8495 1509.2077 2.3612 1511.9039 7.9702 1513.8215 5.7204 1522.9535 0.4121 1525.8454 9.2255 1528.9503 5.9840 1539.4725 3.5350 1755.2489 0.0421 1825.4407 192.3631 3008.2824 27.0285 3033.7370 24.4517 3041.3623 39.4296 3045.0046 7.7636 3051.4260 19.6769 3053.3646 12.9654 3073.4732 20.2346 3073.9464 34.4596 3081.5631 3.0401 3099.5733 13.9555 3106.9880 58.1917 3112.3904 41.4888 3122.0876 0.9026 3128.4075 69.2866 3147.6820 23.3840 3179.6591 19.2168 > 5.65152 GHz 0.25375 GHz 0.24759 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$