NIST 06231408203D 1 1.00000 -369.84349 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 -3.2833 -0.7157 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 0.2887 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 0.1723 -0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 0.4924 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2309 -0.5015 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1512 -0.5250 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2811 -1.5822 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1915 -1.6033 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1433 -1.3837 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 -0.6093 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8642 -1.7316 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0845 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 1.3078 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 0.7955 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 0.4343 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 1.5215 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7979 -0.2381 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 -1.5047 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 0.4653 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7974 -2.5690 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0066 -2.3242 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6534 -1.8842 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6470 -0.6183 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9540 -2.1211 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5672 -1.4919 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6045 -0.3869 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 7 8 1 0 7 9 1 0 3 2 1 0 2 1 1 0 1 6 1 0 6 5 1 0 5 4 1 0 3 4 1 0 1 10 1 0 1 11 1 0 2 12 1 0 2 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 8 23 1 0 9 24 1 0 9 25 1 0 9 26 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. > 2014-06-23 > R405926 > B3LYP/6-31G* > 0.8245 debye > -369.843490408 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 53.6383 0.0684 112.6931 0.6736 182.9905 0.0864 231.4760 0.1641 243.6557 0.3114 253.0099 0.0237 321.7659 1.6978 339.6718 0.4401 402.8879 0.0478 405.0892 0.4056 450.0146 4.2103 461.8348 1.0324 491.8513 3.7140 560.3935 24.3611 790.1066 48.6045 826.6150 0.4826 837.5526 47.1742 858.4588 2.5965 908.1922 0.4296 925.4773 0.0113 938.1406 0.9417 962.5918 1.7190 976.2224 0.0345 1006.0445 1.3765 1043.0719 2.5822 1073.0138 1.6571 1088.9204 0.0710 1106.7666 11.7610 1148.5581 10.0076 1178.4451 15.1594 1191.4422 0.0191 1195.4511 2.4404 1201.5647 4.7545 1245.4676 0.1765 1278.6743 8.8693 1320.5209 3.7490 1333.0542 3.1048 1344.3322 9.8446 1366.6595 10.8224 1373.9078 17.5966 1387.9823 2.7610 1392.6458 0.2261 1414.5624 0.3481 1429.9495 3.3850 1447.8132 1.1304 1452.9301 14.6934 1496.8132 3.1876 1505.3629 0.0056 1515.9295 6.7605 1518.5125 0.1530 1525.7895 0.1975 1530.4877 4.1470 1535.2340 2.0803 1538.0909 0.9498 1548.5633 12.9363 2905.3602 30.1353 2912.4009 137.4666 2975.8415 18.0230 3002.7685 23.7356 3036.3211 1.5137 3037.7411 25.7879 3041.9137 45.4413 3043.5974 31.5526 3072.7569 71.1378 3074.5805 42.6474 3092.5388 29.9203 3095.5312 56.7660 3097.0334 1.0671 3104.5903 79.1092 3125.3825 41.6805 3127.5884 32.5854 3493.3710 3.1557 > 2.94505 GHz 1.03503 GHz 0.81514 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$