Ethane, 1,1-dichloro-1-nitro- NIST 06201314163D 1 1.00000 -1203.49623 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 10 9 0 0 0 0 0 0 0 0999 V2000 0.3925 1.4781 -1.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 1.2917 -0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5041 1.8245 1.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 0.2433 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 1.1258 0.7332 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -1.0280 1.1850 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 -0.3320 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -0.8343 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 0.4660 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -1.0515 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 7 9 1 0 7 10 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. > 2013-06-20 > 594-72-9 > Ethane, 1,1-dichloro-1-nitro- 1,1-Dichloro-1-nitroethane 1-Nitro-1,1-dichloroethane Ethide > B3LYP/6-31G* > 2.8943 debye > -1203.49623001 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 32.7557 0.5437 208.0659 2.6324 223.8943 0.6157 293.5156 0.2193 293.9551 1.8841 335.5697 0.1803 344.8682 2.0208 436.7158 1.5825 548.9662 9.7406 650.7742 87.7678 692.2805 30.2412 805.0989 54.6214 852.2078 34.8762 1114.4173 9.2990 1122.2594 69.8776 1133.4128 41.0903 1391.0621 101.7239 1444.3670 25.4603 1502.1578 10.0805 1505.2894 3.4115 1701.7684 215.6419 3093.3669 0.6113 3176.9117 1.4958 3182.3707 1.4806 > 1.96385 GHz 1.67448 GHz 1.43647 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$