return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for S2F2 (Thio-thionyl fluoride) 1A' Cs

19 07 18 15 43
InChI=1S/F2S2/c1-4(2)3 INChIKey=KBYVSSUWTLBZTB-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 AM1 freq
PM3 freq
PM6 freq
composite G2 freq
G3 freq
G3B3 freq
G3MP2 freq
G4 freq
CBS-Q 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(D+d)Z cc-pV(T+d)Z aug-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 freq
density functional LSDA freq freq 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         freq freq freq  
B1B95 freq   freq freq 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 freq freq  
B3LYPultrafine         freq                       freq          
B3PW91 freq 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 freq freq  
M06-2X     freq   freq           freqR               freq freq freq  
PBEPBE freq freq freq freq freq freq freq freq freq freq     freq freq         freq freq freq  
PBE1PBE         freq                                  
HSEh1PBE   freq     freq   freq             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(D+d)Z cc-pV(T+d)Z aug-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   freq freq   freq freq freq  
MP2=FULL freq freq freq freq freq freq freq freq freq freq     freq freq   freq     freq freq freq  
MP3         freq   freq                       freq freq freq  
MP3=FULL         freq   freq                              
MP4   freq     freq       freq                   freq freq freq  
B2PLYP         freq   freq   freq         freq         freq freq freq  
B2PLYP=FULL   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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq         freq           freq freq freq  
QCISD(T)         freq                                  
Coupled Cluster CCD   freq freq freq freq freq freq freq         freq           freq freq freq  
CCSD         freq               freq freq           freq freq  
CCSD=FULL         freq               freq freq   freq freq     freq freq  
CCSD(T)         freq               freq freq   freq            
CCSD(T)=FULL                                     freq   dnf  
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(D+d)Z cc-pV(T+d)Z aug-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 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.
Browse
PreviousNext