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 HClO3 (Chloric Acid) 1A' Cs

19 07 18 15 43
InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4) INChIKey=XTEGARKTQYYJKE-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 9.


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 freq1
composite G2 freq
G3 freq
G3B3 freq
G4 freq1
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 daug-cc-pVTZ
hartree fock HF freq1 freq1 freq freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq
density functional LSDA freq1 freq1 freq1 freq freq1 freq1 freq1 freq freq1 freq1   freq freq1 freq1   freq1      
BLYP freq freq1 freq1 freq freq freq freq freq freq freq1 freq1 freq freq freq1   freq1 freq1    
B1B95 freq1 freq1 freq1 freq freq freq freq freq freq freq1 freq1 freq freq freq1   freq1 freq1    
B3LYP freq1 freq1 freq1 freq freq freq freq freq freq freq1 freq1 freq freq freq1 freq1 freq1 freq1 freq1  
B3LYPultrafine   freq1     freq freq freq freq   freq1 freq1 freq freq freq1   freq1 freq1    
B3PW91 freq1 freq1 freq freq freq freq freq freq freq freq1 freq1 freq freq freq1   freq1 freq1    
mPW1PW91 freq1 freq1 freq1 freq freq freq freq freq freq freq1 freq1 freq freq freq1   freq1 freq1    
M06-2X dnf freq1 freq freq1 freq freq freq freq freq freq freqR freq freq freq   freq freq    
PBEPBE freq freq1 freq1 freq freq freq freq freq freq freq1 freq1 freq freq freq1   freq1 freq1    
PBEPBEultrafine   freq1     freq freq freq freq   freq1 freq1 freq freq freq1   freq1 freq1    
PBE1PBE freq1 freq1 freq1 freq freq freq freq freq freq freq1 freq1 freq freq freq1   freq1 freq1    
HSEh1PBE freq1 freq1 freq1 freq freq freq freq freq freq freq1 freq1 freq freq freq1   freq1 freq1    
TPSSh freq freq1 freq1 freq freq freq freq freq freq freq1 freq1 freq freq freq1 freq1 freq1 freq1 freq1  
wB97X-D freq1 freq1 freq freq freq freq freq freq freq freq1 freq1 freq freq freq freq1 freq1 freq1 freq1  
B97D3 freq freq1 freq freq freq freq freq freq freq freq1 freq1 freq freq freq1 freq1 freq1 freq1 freq1 freq1R
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 freq1 freq1 freq1 freq freq1 freq1 freq freq freq freq1 freq1 freq freq freq1 freq1 freq1 freq1 freq1  
MP2=FULL freq1 freq1 freq1 freq freq1 freq1 freq freq freq freq1 freq1 freq freq freq1 freq1 freq1 freq1 freq1  
MP3         freq1   freq1       freq1 freq freq1 freq1          
MP3=FULL   freq1 freq1 freq1 freq1 freq1 freq1 freq freq freq1 freq1 freq freq1 freq1   freq1      
MP4   dnf     freq1       freq1   freq1 freq freq freq1   freq1 freq1    
MP4=FULL   dnf     freq1       freq   freq1   freq freq1   freq1 freq1    
B2PLYP dnf freq1 freq1 freq freq1 freq1 freq freq freq freq1 freq1 freq freq freq1   freq1 freq1    
B2PLYP=FULL dnf freq1 freq1 freq freq1 freq1 freq1 freq freq freq1 freq1 freq freq freq1   freq1 freq1    
B2PLYP=FULLultrafine dnf freq1 freq1 freq freq1R freq1 freq freq freq freq1 freq1 freq freqR freq1R   freq1 freq1    
Configuration interaction CID   freq1 freq1 freq1 freq     freq     freq1   freq freq1          
CISD   freq1 freq1 freq1 freq     freq     freq1   freq freq1          
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   dnf freq1 dnf freq1 freq1 freq1 freq freq freq1 freq1 freq freq1 freq1   freq1 freq1    
QCISD(T)         freq1     freq     freq1 freq freq1 freq1   freq1 freq1    
QCISD(T)=FULL         freq1   freq1       freq1   freq1 freq1   freq1 freq1    
Coupled Cluster CCD   freq1 freq1 freq1 freq1 freq1 freq1 freq freq freq1 freq1 freq freq1 freq1   freq1 freq1    
CCSD         freq1 freq1 freq1 freq freq freq1 freq1 freq freq1 freq1 dnf freq1 freq1 dnf  
CCSD=FULL         freq1         freq1   freq freq1 freq1   freq1 freq1    
CCSD(T)         freq1 freq1 freq1 freq freq freq1 freq1 freq freq1 freq1 freq1 freq1 freq1    
CCSD(T)=FULL         freq1           freq1 freq freq1 dnf   freq1 freq1 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 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 freq1 freq1     freq
density functional BLYP                 freq1
B1B95                 freq1
B3LYP freq freq freq freq dnf dnf     freq1
B3LYPultrafine                 freq1
B3PW91                 freq1
mPW1PW91                 freq1
M06-2X                 freq
PBEPBE                 freq1
PBEPBEultrafine                 freq1
PBE1PBE                 freq1
HSEh1PBE                 freq1
TPSSh                 freq1
wB97X-D freq freq freq freq freq freq     freq1
B97D3                 freq1
Moller Plesset perturbation MP2 dnf freq dnf freq dnf dnf     freq1
MP2=FULL                 freq1
MP3                 freq1
MP3=FULL                 freq1
MP4                 freq1
MP4=FULL                 freq1
B2PLYP                 freq1
B2PLYP=FULL                 freq1
B2PLYP=FULLultrafine                 freq1
Configuration interaction CID                 freq
CISD                 freq
Quadratic configuration interaction QCISD                 freq1
QCISD(T)                 freq1
QCISD(T)=FULL                 freq1
Coupled Cluster CCD                 freq1
CCSD                 freq1
CCSD(T)                 freq1
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