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 ClCOClCO (Oxalyl chloride) 1AG C2h

19 07 18 15 43
InChI=1S/C2Cl2O2/c3-1(5)2(4)6 INChIKey=CTSLXHKWHWQRSH-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 freq1
PM3 freq1
PM6 freq1
composite G2 freq
G3 freq
G3B3 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 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  
BLYP freq freq freq freq freq freq freq1 freq freq freq   freq1 freq freq1 freq1 freq1  
B1B95 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  
B3LYPultrafine   freq     freq freq freq freq       freq freq freq 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 freq1 freq freq freq freq freq freq freq freq freq freqR freq freq freq freq freq  
PBEPBE freq freq freq freq freq freq freq freq freq freq   freq1 freq freq freq1 freq1  
PBEPBEultrafine   freq     freq freq freq freq       freq1 freq freq freq freq1  
PBE1PBE freq   freq freq freq freq freq freq freq freq   freq freq freq freq freq  
HSEh1PBE freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
TPSSh freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
wB97X-D freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
B97D3 freq freq freq freq freq freq freq1 freq freq freq freq1 freq1 freq 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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq freq1 freq freq freq   freq1 freq freq freq freq  
MP2=FULL freq freq freq freq freq freq freq1 freq freq freq   freq1 freq freq freq freq  
MP3         freq   freq1         freq1 freq freq      
MP3=FULL   freq freq freq freq freq freq freq freq freq   freq1 freq freq      
MP4   freq     freq       freq     freq1 freq freq      
MP4=FULL   freq     freq       freq       freq freq      
B2PLYP freq freq freq freq freq freq freq1 freq freq freq   freq1 freq freq freq freq  
B2PLYP=FULL freq freq freq freq freq freq freq freq freq freq   freq1 freq freq freq freq  
B2PLYP=FULLultrafine freq freq freq freq freqR freq freq freq freq freq   freq1 freqR freqR freq 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 freq1 freq freq freq   freq1 freq freq      
QCISD(T)         freq     freq       freq1 freq freq      
QCISD(T)=FULL         freq   freq1           freq freq      
Coupled Cluster CCD   freq freq freq freq freq freq1 freq freq freq   freq1 freq freq      
CCSD         freq         freq   freq1 freq freq freq    
CCSD=FULL         freq         freq   freq1 freq freq      
CCSD(T)         freq freq freq1 freq freq     freq1 freq freq      
CCSD(T)=FULL         freq             freq1 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 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 freq     freq
density functional B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
wB97X-D freq freq freq1 freq freq freq      
Moller Plesset perturbation MP2 freq freq freq freq1 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