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Calculated Frequencies for CBrCl3 (Methane, bromotrichloro-) 1A1 C3v

19 07 18 15 43
InChI=1S/CBrCl3/c2-1(3,4)5 INChIKey=XNNQFQFUQLJSQT-UHFFFAOYSA-N


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
composite G2 freq
G3 freq
G3B3 freq
G4 freq
CBS-Q freq

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq   freq freq freq freq   freq
density functional BLYP freq freq freq freq freq freq freq freq freq freq     freq freq      
B1B95 freq   freq freq freq freq freq freq freq freq     freq freq freq    
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
B3LYPultrafine         freq                     freq  
B3PW91 freq freq freq freq freq freq freq freq freq freq     freq freq      
mPW1PW91 freq freq freq freq freq freq freq freq freq freq     freq freq freq    
M06-2X freq freq freq freq freq freq freq freq freq freq freqR   freq freq freq    
PBEPBE freq freq freq freq freq freq freq freq freq freq     freq freq freq    
PBE1PBE         freq                        
HSEh1PBE freq freq freq freq freq freq   freq freq freq     freq freq freq    
TPSSh         freq   freq     freq       freq      
wB97X-D     freq   freq   freq   freq     freq freq freq   freq  
B97D3   freq     freq   freq   freq   freq freq   freq   freq freqR
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq freq freq freq freq   freq freq   freq    
MP2=FULL freq freq freq freq freq freq freq freq freq freq     freq   freq    
MP3         freq                        
MP3=FULL         freq                        
MP4   freq     freq       freq         freq      
B2PLYP=FULLultrafine         freqR               freqR freqR   freq  
Configuration interaction CID   freq freq freq freq     freq                  
CISD   freq freq freq freq     freq                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq     freq freq freq    
QCISD(T)         freq               freq        
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq     freq freq freq    
CCSD         freq               freq freq      
CCSD(T)         freq               freq freq freq    
CCSD(T)=FULL         freq               freq   freq    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF freq   freq   freq freq     freq
density functional B3LYP freq   freq   freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq   freq   freq freq     freq
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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