NIST 06061419303D 1 1.00000 -710.23555 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 21 0 0 0 0 0 0 0 0999 V2000 0.9580 1.4239 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 1.2713 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 -0.1147 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 -1.4342 0.3851 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 -0.7839 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2578 0.4038 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7818 -0.4486 -1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5034 0.4697 -2.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1336 0.1972 -4.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 2.4337 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 1.3589 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 2.0147 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 1.4925 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -1.4775 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 0.6540 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 -1.5098 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3121 1.5213 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5870 0.3221 -2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7114 0.8388 -4.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -0.8453 -4.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 0.3840 -4.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 3 7 2 0 7 8 1 0 8 9 1 0 6 5 2 0 5 4 1 0 4 3 1 0 3 2 1 0 2 1 1 0 6 1 1 0 1 10 1 0 1 11 1 0 2 12 1 0 2 13 1 0 5 14 1 0 6 15 1 0 7 16 1 0 8 17 1 0 8 18 1 0 9 19 1 0 9 20 1 0 9 21 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 > R384453 > B3LYP/6-31G* > 1.6800 debye > -710.235548755 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.1650 0.3168 72.9998 0.4534 139.2201 0.1423 163.6359 0.0232 214.2778 0.0197 276.9659 0.0197 331.8730 0.9620 369.7896 2.6808 406.5200 0.2878 443.8553 0.3929 450.3360 1.6982 557.4154 1.5413 653.4722 15.4704 666.7610 5.3781 701.8087 17.4950 760.0917 18.5556 801.5152 9.4076 857.3680 5.8998 885.6826 10.9455 900.4008 5.9064 936.9897 8.2268 947.5730 0.5632 1021.1706 4.4299 1033.0427 3.1588 1052.6059 8.8139 1074.2649 4.3750 1100.5167 2.3214 1173.0335 5.5658 1211.7798 2.4144 1221.3942 10.0124 1278.5567 7.0083 1300.6631 2.8981 1342.7048 6.4766 1363.8114 3.5037 1369.6686 16.1594 1400.2004 1.8789 1414.0881 2.4754 1436.5520 1.1565 1501.7755 1.5582 1508.6494 2.0990 1518.2717 3.2301 1527.2869 5.6306 1536.7660 4.2508 1690.1625 18.7179 1716.3950 11.7446 3015.1052 29.4826 3020.8766 32.8306 3042.7846 14.4158 3047.8101 38.6279 3062.5966 43.9114 3088.7847 8.2941 3111.5511 5.5870 3117.6869 61.1967 3122.4406 33.1316 3140.9752 21.8938 3166.8158 10.4764 3201.8689 16.6134 > 2.47523 GHz 0.83918 GHz 0.69527 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$