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Calculated Frequencies for CH3PH2 (Methyl phosphine) 1A' Cs

19 07 18 15 43
InChI=1S/CH5P/c1-2/h2H2,1H3 INChIKey=SAWKFRBJGLMMES-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 15.


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 PM6 freq
composite G4 freq
molecular mechanics DREIDING 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 freq
density functional LSDA 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   freq      
B1B95 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 freq  
B3LYPultrafine         freq   freq             freq     freq    
B3PW91 freq 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      
M06-2X     freq   freq         freq freqR     freq     freq    
PBEPBE freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq freq    
PBEPBEultrafine         freq                            
PBE1PBE         freq                            
HSEh1PBE   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 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    
MP2=FULL   freq     freq freq freq freq freq freq     freq freq     freq    
MP3         freq                            
MP3=FULL         freq   freq                        
MP4         freq     freq                      
B2PLYP         freq         freq       freq     freq    
B2PLYP=FULLultrafine         freqR               freqR freqR     freq    
Configuration interaction CID         freq     freq                      
CISD         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    
QCISD(T)         freq     freq                      
Coupled Cluster CCD         freq     freq         freq            
CCSD         freq     freq   freq       freq     freq    
CCSD=FULL         freq         freq       freq     freq    
CCSD(T)         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     freq
density functional B1B95 freq freq              
B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq 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.
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