return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for CD4 (methane-d4) 1A1 Td

19 07 18 15 43
InChI=1S/CH4/h1H4/i1D4 INChIKey=VNWKTOKETHGBQD-JQYAHLJZSA-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
semi-empirical AM1 freq
PM3 freq
PM6 freq
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq freq
density functional LSDA freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
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 freq   freq freq    
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq  
B3LYPultrafine         freq               freq freq   freq freq    
B3PW91 freq 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   freq freq    
M06-2X freq freq freq freq freq freq freq freq freq freq freqR freq freq freq   freq freq    
PBEPBE freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
PBEPBEultrafine         freq               freq freq   freq freq    
PBE1PBE freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
HSEh1PBE freq freq freq freq freq freq   freq freq freq   freq freq freq   freq freq    
B97D3                     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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq 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 freq freq freq freq freq  
MP3         freq                            
MP3=FULL         freq   freq                        
MP4   freq     freq       freq     freq freq freq   freq freq    
MP4=FULL   freq     freq       freq       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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
QCISD(T)         freq             freq freq freq   freq freq    
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
CCSD         freq             freq freq freq freq freq freq freq  
CCSD=FULL         freq             freq freq freq freq freq freq freq  
CCSD(T)         freq             freq freq freq freq freq freq freq  
CCSD(T)=FULL         freq             freq freq 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 freq      
density functional B3LYP freq freq freq freq freq freq      
Moller Plesset perturbation MP2 freq 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.
Browse
PreviousNext