NIST 08031215093D 1 1.00000 -954.83817 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 15 0 0 0 0 0 0 0 0999 V2000 0.3977 0.0833 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 0.3966 1.3214 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 -0.8291 1.1774 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2244 0.2205 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 1.4289 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 -0.7120 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 0.6699 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 0.4139 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -0.9756 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 0.5556 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 2.0406 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7911 2.0585 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 1.1114 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1722 -0.1531 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 -1.5519 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8462 -1.1150 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 1 7 1 0 1 8 1 0 1 9 1 0 4 10 1 0 5 11 1 0 5 12 1 0 5 13 1 0 6 14 1 0 6 15 1 0 6 16 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. > 2012-08-03 > 40136-65-0 > B3LYP/6-31G* > 2.3557 debye > -954.838165537 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 58.1515 0.6806 84.5221 1.0819 140.3367 0.1050 181.0757 1.2967 224.8108 0.5111 233.4060 0.7719 272.5656 0.0793 306.5961 0.3422 351.8902 0.6049 415.5319 0.7957 507.8359 0.2809 614.4833 0.9604 685.9090 1.0871 886.3488 1.3078 950.7933 1.6956 970.7335 0.0586 987.1465 3.6992 990.0810 11.2294 1084.0090 10.3636 1136.4598 0.9350 1194.7834 15.4676 1289.2828 35.0405 1363.0682 3.1848 1379.7370 4.0064 1428.3788 7.2569 1445.5025 3.3947 1490.8027 7.5498 1508.3340 9.7398 1514.3545 3.9712 1517.5817 1.0541 1527.4714 4.8372 1538.4087 7.8940 3043.6487 22.0766 3049.8742 29.7434 3065.0322 16.1778 3068.8461 10.2061 3109.2872 3.3876 3115.6396 41.0213 3129.5901 20.3776 3136.6666 17.5011 3150.4849 6.7585 3166.9242 8.0907 > 4.02089 GHz 1.25898 GHz 1.17576 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$