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Calculated Frequencies for CHCl2CClF2 (Ethane, 1,2,2-trichloro-1,1-difluoro-) 1A' Cs

19 07 18 15 43
InChI=1S/C2HCl3F2/c3-1(4)2(5,6)7/h1H INChIKey=

Calculated internal rotation data available. Internal rotation corresponds to mode 18.


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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* cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF freq      
6-31G* cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     freq  
B2PLYP       freq
B2PLYP=FULLultrafine freqR freqR freqR  
6-31G* cc-pVDZ cc-pVTZ aug-cc-pVTZ
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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