NIST 06061404073D 1 1.00000 -538.72899 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 24 0 0 0 0 0 0 0 0999 V2000 6.3491 1.7398 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 1.9540 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 0.9291 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 -0.3185 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 -0.5342 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8659 0.4930 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3272 0.2721 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8709 -0.7711 -0.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 1.1790 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1983 2.2808 -1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 1.5428 1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 -0.0493 -0.7243 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0291 2.5422 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 2.9281 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -1.1118 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3938 -1.4965 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9314 1.1572 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 3.2373 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 1.9857 -2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 2.4389 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 2.4587 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 1.7051 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 0.7283 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 0.1024 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 7 8 2 0 3 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 1 13 1 0 2 14 1 0 4 15 1 0 5 16 1 0 7 17 1 0 10 18 1 0 10 19 1 0 10 20 1 0 11 21 1 0 11 22 1 0 11 23 1 0 12 24 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. > 2014-06-06 > R342766 > B3LYP/6-31G* > 5.2092 debye > -538.728987255 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 41.9979 0.0668 76.6246 0.5470 147.3800 8.7102 156.8689 1.1980 232.1960 2.2894 237.2131 5.4706 255.2297 1.1905 275.8391 13.9609 279.6482 100.6751 310.8669 9.8076 341.7240 2.4009 357.8900 4.6208 422.7942 2.2736 448.5325 3.7337 453.7555 2.0409 503.0952 6.5689 566.0426 16.6062 596.9145 0.5535 649.3111 0.7085 715.3860 21.7350 745.1481 2.8272 845.5441 26.7845 846.0214 45.5776 874.4242 10.2365 877.4737 8.9009 931.3636 0.0787 964.4083 0.0447 980.1922 10.3450 998.9755 0.0325 1032.9839 0.4698 1034.9519 0.2165 1036.7127 4.4872 1114.6532 68.1023 1143.0248 6.0683 1191.3982 48.9794 1201.1574 19.6746 1207.1386 60.8675 1218.9492 22.7289 1243.7102 56.5732 1339.6877 4.5766 1357.8041 28.5821 1393.5871 30.1510 1423.0909 6.1295 1434.2933 18.9499 1443.7658 6.4236 1464.7144 12.9281 1510.1972 0.0100 1513.2511 1.6091 1527.0995 3.7204 1533.7760 6.9061 1556.7825 0.9816 1623.1937 11.1804 1666.6685 86.5873 1798.4961 268.2625 2901.2488 152.7252 3041.6497 10.9117 3047.5862 48.7463 3110.4877 5.1958 3116.8863 56.7772 3141.4181 12.6939 3143.2643 19.2454 3176.4911 9.1632 3197.3479 20.5742 3213.6364 1.2718 3248.4192 0.9176 3749.7096 11.4571 > 2.46854 GHz 0.47557 GHz 0.43666 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$