NIST 08101209283D 1 1.00000 -591.33845 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 10 0 0 0 0 0 0 0 0999 V2000 0.4112 9.7837 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 9.1777 1.0141 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 9.5023 -0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 9.9240 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9477 9.0047 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 10.4589 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 10.8677 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 10.1807 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 9.4898 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 8.0609 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 8.7691 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 4 5 1 0 1 6 1 0 4 7 1 0 4 8 1 0 5 9 1 0 5 10 1 0 5 11 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. > 2012-08-10 > 21071-39-6 > B3LYP/6-31G* > 3.8952 debye > -591.338450746 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 45.7448 0.3854 171.3410 11.5686 198.9391 1.5098 281.7679 2.3659 323.4344 0.0914 456.8738 0.6304 664.4618 4.7559 739.2775 63.7356 800.0296 55.9767 929.4768 0.7242 989.2660 7.0458 1075.9419 4.8488 1085.8896 2.5071 1294.4836 3.4821 1323.9843 26.2455 1396.6195 12.0800 1443.3278 2.8463 1500.6939 3.9454 1520.8125 9.3461 1528.4092 3.9606 1807.3265 386.1664 2919.9526 81.9825 3053.4156 23.3298 3070.2477 13.7844 3116.1017 4.9556 3123.4504 19.5229 3142.0183 22.3699 > 9.52573 GHz 2.09561 GHz 1.89312 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$