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Calculated Frequencies for AsF3 (Arsenic trifluoride) 1A1 C3v

19 07 18 15 43
InChI=1S/AsF3/c2-1(3)4 INChIKey=JCMGUODNZMETBM-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

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 daug-cc-pVTZ
hartree fock HF 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  
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  
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
B3LYPultrafine         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  
M06-2X     freq             freq freqR     freq   freq  
PBEPBE freq freq freq freq freq freq freq freq freq freq     freq freq freq freq  
PBE1PBE         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 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  
MP3         freq                        
MP3=FULL         freq   freq                    
MP4         freq                        
B2PLYP         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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq     freq freq freq freq  
QCISD(T)         freq               freq freq      
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq     freq freq freq    
CCSD         freq         freq     freq freq   freq  
CCSD=FULL         freq         freq       freq   freq  
CCSD(T)         freq               freq freq freq    
CCSD(T)=FULL         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 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
density functional B3LYP freq   freq   freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 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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