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Calculated Frequencies for CHCl2CHCl2 (Ethane, 1,1,2,2-tetrachloro-) 1AG C2h

19 07 18 15 43
InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H INChIKey=QPFMBZIOSGYJDE-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode .


Click on an entry for details.
An R subscript indicates raman activity data is available.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Methods with predefined basis sets

Methods with standard basis sets
6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP4           dnf dnf
B2PLYP=FULLultrafine freqR     freqR freqR freq  
Quadratic configuration interaction QCISD(T)           dnf  
QCISD(T)=FULL   dnf       dnf  
Coupled Cluster CCSD     dnf        
CCSD(T)=FULL           dnf  
6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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