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Calculated Frequencies for PF (phosphorus monofluoride) 3Σ C∞v

19 07 18 15 43
InChI=1S/FP/c1-2 INChIKey=QUQSORXWLOUIIW-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
Vibrational frequency in cm-1 (unscaled)
Methods with predefined basis sets
semi-empirical PM6 891
composite G4 852
molecular mechanics DREIDING 837

Vibrational frequency in cm-1 (unscaled)
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 1150 903 963 819 916 916 879 873   911 892 882 879 908   870       901
ROHF         912 912 875 869         873 903            
density functional LSDA 949     773 870     825                        
BLYP   774 834 721 808 809 762 762         790 786            
B3LYP   821 886 761 854 854 806 806   852   804 828 829   801        
B3LYPultrafine                                 819      
B3PW91   831 895 768 862 862 822 817   860     838 841            
mPW1PW91   843     872 872 831 827         846 852            
M06-2X     927   897           856R                  
PBEPBE                     790                  
PBE1PBE         873                              
HSEh1PBE   846     876   839             858            
TPSSh         855   815     850       835            
wB97X-D     896   866   819   815     818 819 849     839      
B97D3   777     815   769   768   784 772   803     791     794R
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   845 920 764 869 870 811 827   865   818 839 854 850 801   842 857  
MP2=FULL   846     875 875 816 828         840   849 806     858  
MP3=FULL         882   837                          
MP4         849     806           848            
B2PLYP         860                 839            
B2PLYP=FULLultrafine         862R               832R 841R     826      
Configuration interaction CID         881     845                        
CISD         876                              
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   824     857 856 808 817 817       824              
QCISD(T)         852     809                        
Coupled Cluster CCD         872     834                        
CCSD         865     825                        
CCSD(T)         855 855   812                        
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

Vibrational frequency in cm-1 (unscaled)
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 741 856 743 852 770 780     917
density functional B1B95   814              
B3LYP 698 801 698 794 716 729     832
PBEPBE                 808
Moller Plesset perturbation MP2 695 790 697 788 711 723     858
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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