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Calculated Frequencies for CHCl2 (dichloromethyl radical) 2B1 C2v

19 07 18 15 43
InChI=1S/CHCl2/c2-1-3/h1H INChIKey=ZJULYDCRWUEPTK-UHFFFAOYSA-N

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


Click on an entry for details. A subscript indicates the number of imaginary frequencies.
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
semi-empirical AM1 freq
PM3 freq
PM6 freq
composite G2 freq1
G3 freq1
G3B3 freq1
G4 freq1
CBS-Q freq1

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 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1 freq1
ROHF   freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1     freq1 freq1 freq1 freq1 freq1  
density functional LSDA freq1   freq freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
BLYP freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
B1B95 freq1   freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
B3LYP freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
B3LYPultrafine   freq1     freq1 freq1 freq1 freq1       freq1 freq1 freq1 freq1 freq1  
B3PW91 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
mPW1PW91 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
M06-2X freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1R freq1 freq1 freq1 freq1 freq1  
PBEPBE freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
PBEPBEultrafine   freq1     freq1 freq1 freq1 freq1       freq1 freq1 freq1 freq1 freq1  
PBE1PBE freq1   freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
HSEh1PBE freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
TPSSh freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
wB97X-D freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
B97D3                     freq1           freq1R
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 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
MP2=FULL freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
ROMP2 freq1   freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1    
MP3         freq1   freq1         freq1 freq1 freq1      
MP3=FULL   freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
MP4   freq1     freq1       freq1     freq1 freq1 freq1 freq1 freq1  
MP4=FULL   freq1     freq1       freq1       freq1 freq1 freq1 freq1  
B2PLYP freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
B2PLYP=FULL freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
B2PLYP=FULLultrafine freq1 freq1 freq1 freq1 freq1R freq1 freq1 freq1 freq1 freq1   freq1 freq1R freq1R freq1 freq1  
Configuration interaction CID   freq1 freq1 freq1 freq1     freq1                  
CISD   freq1 freq1 freq1 freq1     freq1                  
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   freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
QCISD(T)         freq1     freq1       freq1 freq1 freq1 freq1 freq1  
QCISD(T)=FULL         freq1   freq1           freq1 freq1 freq1 freq1  
Coupled Cluster CCD   freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
CCSD         freq1         freq1   freq1 freq1 freq1 freq1 freq1  
CCSD=FULL         freq1         freq1   freq1 freq1 freq1 freq1 freq1  
CCSD(T)         freq1 freq1   freq1       freq1 freq1 freq1 freq1 freq1  
CCSD(T)=FULL         freq1             freq1 freq1 freq1 freq1 freq1  
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 freq1 freq1 freq1 freq1 freq1 freq1     freq1
density functional B3LYP freq1 freq1 freq1 freq1 freq1 freq1     freq1
PBEPBE                 freq1
wB97X-D freq1 freq1 freq1 freq1 freq1 freq1      
Moller Plesset perturbation MP2 freq1 freq1 freq1 freq1 freq1 freq1     freq1
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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