NIST 06121515453D 1 1.00000 -555.40912 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 12 0 0 0 0 0 0 0 0999 V2000 -0.0109 -0.0440 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 0.6219 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 0.2537 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7672 0.9354 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9538 -0.2158 0.6353 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 0.6629 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 -0.8854 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3725 -0.4220 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 1.4733 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 -0.6029 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 1.1867 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 1.8521 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0884 0.4380 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 1 1 0 0 0 0 2 9 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 7 1 1 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 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. > 2015-06-12 > R510979 > B3LYP/6-31G* > 1.8295 debye > -555.409115424 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 82.3172 0.8494 158.4278 1.5753 188.8898 21.9773 215.0570 2.1938 279.6186 0.7366 340.8724 0.7444 489.4067 0.3197 682.7263 10.6147 806.8931 2.0243 832.4798 1.1550 951.0145 10.7315 960.6470 2.0973 1013.1199 27.0075 1079.3644 0.1595 1098.8776 1.0281 1116.1098 1.1342 1211.0834 0.7078 1281.2998 50.9777 1345.1778 0.2681 1358.3959 3.8519 1442.4073 1.8837 1509.0429 4.6526 1509.4060 3.7730 1521.1737 9.6306 1753.5068 5.0117 2669.1984 40.8311 3033.9469 32.0022 3069.7472 24.6065 3080.6242 23.2026 3119.0748 10.2870 3124.1351 4.0681 3142.3813 24.8659 3160.3977 28.5950 > 13.49877 GHz 1.49112 GHz 1.42614 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$