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Calculated Frequencies for HPO (Hydrogen phosphorus oxide) 1A' Cs

19 07 18 15 43
InChI=1S/HOP/c1-2/h1H INChIKey=DMGNFLJBACZMRM-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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 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        
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 freq freq freq freq  
B3LYPultrafine         freq   freq             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           freqR                  
PBEPBE   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 cc-pV(T+d)Z 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  
MP3         freq                              
MP3=FULL         freq   freq                          
MP4               freq           freq            
B2PLYP         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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq     freq freq freq freq freq       freq              
QCISD(T)         freq     freq                        
Coupled Cluster CCD         freq     freq         freq              
CCSD         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 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 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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