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Calculated Frequencies for ClF3 (Chlorine trifluoride) 1A1' D3h

19 07 18 15 43
InChI=1S/ClF3/c2-1(3)4 INChIKey=JOHWNGGYGAVMGU-UHFFFAOYSA-N


Click on an entry for details. A subscript indicates the number of imaginary frequencies.
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 G3B3 freq2
G4 freq2
CBS-Q freq2

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 cc-pCVTZ daug-cc-pVTZ
hartree fock HF freq freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq2   freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq
density functional LSDA freq2   freq2 freq freq freq freq2 freq freq freq2   freq2 freq2 freq2 freq2 freq2 freq2 freq2  
BLYP freq2 freq freq freq freq freq freq freq freq freq   freq freq freq2 freq freq2 freq2 freq2  
B1B95 freq   freq2 freq freq2 freq2 freq2 freq2 freq2 freq2   freq2 freq2 freq2 freq2 freq2 freq2 freq2  
B3LYP freq freq freq2 freq freq2 freq2 freq2 freq2 freq2 freq2   freq2 freq2 freq2 freq2 freq2 freq2 freq2  
B3LYPultrafine   freq     freq2 freq2 freq2 freq2       freq2 freq2 freq2 freq2 freq2 freq2 freq2  
B3PW91 freq freq freq2 freq freq2 freq2 freq2 freq2 freq2 freq2   freq2 freq2 freq2 freq2 freq2 freq2 freq2  
mPW1PW91 freq freq freq2 freq freq2 freq2 freq2 freq2 freq2 freq2   freq2 freq2 freq2 freq2 freq2 freq2 freq2  
M06-2X freq freq freq2 freq freq2 freq2 freq2 freq2 freq2 freq2 freq2R freq2 freq2 freq2 freq2 freq2 freq2 freq2  
PBEPBE freq2 freq freq freq freq freq freq2 freq freq freq2 freq freq2 freq freq2 freq2 freq2 freq2 freq2  
PBEPBEultrafine   freq     freq freq freq2 freq       freq2 freq freq2 freq2 freq2 freq2 freq2  
PBE1PBE freq   freq2 freq freq2 freq2 freq2 freq2 freq2 freq2   freq2 freq2 freq2 freq2 freq2 freq2 freq2  
HSEh1PBE freq freq freq2 freq freq2 freq2 freq2 freq2 freq2 freq2   freq2 freq2 freq2 freq2 freq2 freq2 freq2  
TPSSh freq freq freq2 freq freq2 freq2 freq2 freq2 freq2 freq2   freq2 freq2 freq2 freq2 freq2 freq2 freq2  
wB97X-D freq freq freq2 freq freq2 freq2 freq2 freq2 freq2 freq2   freq2 freq2 freq2 freq2 freq2 freq2 freq2  
B97D3   freq     freq   freq   freq   freq2 freq   freq2   freq2     freq2R
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 cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 dnf freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq  
MP2=FULL dnf freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq  
MP3         freq2   freq2         freq2 freq2 freq2     freq2 freq2  
MP3=FULL   freq freq2 freq freq2 freq2 freq2 freq2 freq2 freq2   freq2 freq2 freq2 freq2 freq2 freq2 freq2  
MP4   freq2     freq       freq     freq freq freq freq   freq freq  
MP4=FULL   freq2     freq       freq       freq freq freq   freq freq  
B2PLYP freq2 freq freq2 freq freq freq freq2 freq freq freq2   freq freq freq2 freq2 freq2 freq2 freq2  
B2PLYP=FULL freq2 freq freq2 freq freq freq freq2 freq freq freq2   freq freq freq2 freq2 freq2 freq2 freq2  
B2PLYP=FULLultrafine freq2 freq freq2 freq freqR freq freq2 freq freq freq2   freq freqR freq2R freq2 freq2 freq2 freq2  
Configuration interaction CID   freq freq2 freq freq2     freq2                 freq2 freq2  
CISD   freq freq2 freq freq2     freq2                 freq2 freq2  
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 cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq2 freq freq2 freq2 freq2 freq2 freq2 freq2   freq2 freq2 freq2 freq2 freq2 freq2 freq2  
QCISD(T)         freq2     freq2       freq2 freq2 freq2 freq2   freq2 freq2  
QCISD(T)=FULL         freq2   freq2           freq2 freq2 freq2   freq2 freq2  
Coupled Cluster CCD   freq freq2 freq freq2 freq2 freq2 freq2 freq2 freq2   freq2 freq2 freq2 freq2 freq2 freq2 freq2  
CCSD         freq2         freq2   freq2 freq2 freq2 freq2 freq2 freq2 freq2  
CCSD=FULL         freq2         freq2   freq2 freq2 freq2 freq2 freq2 freq2 freq2  
CCSD(T)         freq2 freq2   freq1       freq2 freq2 freq2 freq2 freq2 freq2 freq2  
CCSD(T)=FULL         freq2             freq2 freq2 freq2 freq2   freq2 freq2  
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 cc-pCVTZ 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 freq2 freq2 freq2 freq2 freq2 freq2     freq2
density functional B3LYP freq freq2 freq freq2 freq freq     freq2
PBEPBE                 freq2
wB97X-D freq freq2 freq freq2 freq 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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