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Calculated Frequencies for PH2 (Phosphino radical) 2B1 C2v

19 07 18 15 43
InChI=1S/H2P/h1H2 INChIKey=FVZVCSNXTFCBQU-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
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF   freq freq freq freq freq freq freq   freq freq freq freq freq freq     freq
ROHF   freq freq   freq freq freq freq         freq freq        
density functional LSDA freq     freq freq     freq                    
BLYP   freq freq freq freq freq freq freq         freq freq        
B3LYP   freq freq freq freq freq freq freq   freq   freq freq freq freq      
B3LYPultrafine             freq             freq   freq    
B3PW91   freq freq freq freq freq freq freq   freq     freq freq        
mPW1PW91   freq     freq freq freq freq         freq freq        
M06-2X     freq   freq           freqR              
PBEPBE                     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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2   freq freq freq freq freq   freq   freq   freq freq freq freq      
MP2=FULL   freq     freq freq freq freq         freq   freq   freq  
MP3=FULL         freq   freq                      
MP4   freq     freq     freq           freq        
B2PLYP         freq                 freq        
B2PLYP=FULLultrafine         freqR               freqR freqR   freq    
Configuration interaction CID         freq     freq           freq        
CISD         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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   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        
CCSD         freq freq freq freq         freq freq        
CCSD(T)           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 cc-pV(T+d)Z 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              
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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