NIST 06111405133D 1 1.00000 -618.50461 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 33 0 0 0 0 0 0 0 0999 V2000 -0.8639 -0.5753 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 0.8796 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 0.7224 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 -0.7053 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -1.3400 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 0.0818 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 1.1970 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 1.6021 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 1.0747 -1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 -2.7489 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 -3.7132 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 -3.5143 1.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 -4.9149 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -2.8292 -1.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -1.1633 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 1.3804 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 0.7927 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 -1.1957 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 0.4408 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 -0.5157 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 2.2188 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 2.6729 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 1.2025 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6912 1.5096 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4424 2.1431 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 0.6006 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1967 0.6569 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 -3.1435 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 -5.4584 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 -5.5703 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 -4.5839 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 -2.2124 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 2 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 5 4 2 0 4 3 1 0 3 7 1 0 7 6 1 0 6 1 1 0 5 1 1 0 1 2 1 0 7 2 1 0 1 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 8 22 1 0 8 23 1 0 8 24 1 0 9 25 1 0 9 26 1 0 9 27 1 0 10 28 1 0 13 29 1 0 13 30 1 0 13 31 1 0 14 32 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. > 2014-06-11 > R522600 > B3LYP/6-31G* > 2.5099 debye > -618.504611088 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.1117 4.1284 42.5013 0.4815 69.4466 1.6010 128.5655 3.6351 153.1489 0.0340 170.3582 0.4111 187.6026 0.3790 231.2083 0.1229 235.0385 0.9934 260.6077 0.7091 289.7847 6.7680 318.8970 100.0367 330.5164 31.7421 341.1598 2.4517 378.4501 17.9230 397.3389 0.4363 432.3041 2.1588 457.2260 6.4600 470.0716 1.5844 521.9444 16.8250 529.8958 10.5861 606.4585 6.7558 620.1856 0.1941 685.7377 3.2455 716.9927 4.0369 777.1564 3.6812 801.3201 13.6013 830.9604 2.3782 853.7678 1.6719 857.2255 0.8206 903.7434 2.2462 930.6339 4.1860 958.6707 0.2195 968.2014 8.6318 976.8426 10.3260 983.0201 9.5653 991.9460 2.0130 1031.9127 22.0038 1035.5769 16.9574 1058.8110 4.2917 1079.6961 21.3366 1088.5079 0.6204 1115.7433 8.0462 1136.8605 2.6921 1165.4219 8.0740 1199.5500 4.5500 1203.5642 129.9765 1221.0276 3.8954 1231.5833 23.5433 1241.0540 7.9199 1249.6137 4.0173 1260.5185 4.4972 1284.3505 4.5912 1308.4288 2.5455 1324.3012 8.0102 1361.5334 2.2701 1380.6502 0.2252 1392.3068 0.4910 1403.1268 43.6231 1416.3943 13.7325 1427.9145 8.4768 1448.9560 3.4143 1488.7821 14.0036 1495.6397 8.6687 1504.8880 2.8940 1514.7295 3.6219 1522.5656 2.4701 1529.9578 0.5240 1546.0221 4.5998 1550.1376 4.1541 1726.6205 4.8089 1816.3689 98.8481 2956.2575 43.2687 3014.7650 40.4429 3035.2509 16.7157 3038.1747 24.0291 3043.5695 50.8282 3062.0674 2.5140 3065.3458 61.7356 3088.0671 8.4340 3093.7017 20.4513 3097.6745 51.4492 3101.8146 31.5096 3123.5572 5.5064 3132.1245 32.1619 3136.5941 25.1870 3151.5698 36.9230 3160.2031 23.4421 3168.6865 12.5639 3745.7294 13.5427 > 1.18483 GHz 0.47723 GHz 0.45521 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$