NIST 06211406483D 1 1.00000 -388.22796 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 24 0 0 0 0 0 0 0 0999 V2000 -0.4594 1.5566 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 1.0057 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 -0.0203 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 0.9057 2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 1.4013 1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 0.7561 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 1.9255 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 3.1555 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1935 2.8738 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6297 -0.5234 1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 2.3919 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 1.2975 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -0.7759 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 0.9954 3.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 1.0096 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 0.0308 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 1.8083 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 1.9912 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 4.1557 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 3.6124 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 -1.0619 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 -1.1358 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 2 1 2 0 1 4 1 0 3 2 1 0 6 3 1 0 6 7 1 0 8 7 1 0 9 8 2 0 5 9 1 0 4 5 1 0 4 10 1 0 3 10 1 0 1 11 1 0 2 12 1 0 3 13 1 0 4 14 1 0 5 15 1 0 6 16 1 0 7 17 1 0 7 18 1 0 8 19 1 0 9 20 1 0 10 21 1 0 10 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. > 2014-06-21 > R531812 > B3LYP/6-31G* > 0.1769 debye > -388.227956211 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 140.2959 0.1053 195.3533 0.0742 322.3784 0.0825 380.7418 0.6675 464.6516 0.2268 473.3932 0.0463 490.8254 9.4951 634.4663 0.1640 686.1354 4.8185 715.9357 4.5502 743.0795 15.3889 774.3452 33.1622 789.8960 0.6973 818.2418 4.8449 833.2420 7.1458 880.0841 1.0055 912.0591 0.2982 923.3783 4.5893 943.4569 4.9366 952.1012 0.6078 961.3300 1.7397 969.2056 0.5418 970.5705 0.3128 982.9549 0.1916 1020.8116 1.6586 1046.3262 3.1837 1053.0841 0.2089 1093.6030 0.2516 1125.1698 0.5036 1137.0487 0.3755 1154.6698 0.2072 1170.2988 2.2347 1192.0700 0.7779 1196.1422 0.9958 1265.7472 0.8872 1286.6335 2.1864 1296.7199 0.3291 1299.9658 2.8908 1307.7805 0.0664 1324.6379 1.2535 1346.7311 1.0221 1357.6278 4.7449 1387.5772 7.3584 1401.7607 0.3069 1514.9342 2.8252 1524.7361 1.6640 1658.0605 0.5010 1700.7945 1.1556 3025.7100 34.0239 3028.2918 38.5996 3046.8513 14.6972 3056.1558 38.0810 3076.1992 54.5050 3108.5645 68.9432 3112.7475 35.2792 3117.2979 41.2393 3179.2131 10.8464 3203.7645 32.3180 3205.0851 13.8732 3229.4977 20.8312 > 2.46651 GHz 1.45194 GHz 1.33531 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$