Acetonitrile, 2,2,2-trichloro- NIST 06201314163D 1 1.00000 -1511.49277 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 6 5 0 0 0 0 0 0 0 0999 V2000 1.7545 1.0051 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.9105 0.0106 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 2.1559 0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -0.0431 -1.4629 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 0.1646 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 -0.5030 2.1361 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 5 6 3 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 > 545-06-2 > Acetonitrile, 2,2,2-trichloro- Acetonitrile, trichloro- 2,2,2-Trichloroacetonitrile Cyanotrichloromethane > B3LYP/6-31G* > 1.8652 debye > -1511.49277296 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 157.0797 2.9641 157.2938 2.9528 263.7732 0.6904 263.8513 0.6793 318.0480 1.1291 477.0092 4.0727 498.7303 13.6890 498.8400 13.7511 761.1778 180.9700 761.3294 180.9832 1041.1073 62.0898 2366.9414 5.4537 > 1.66399 GHz 1.63528 GHz 1.63510 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$