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Calculated Frequencies for C3H6O2 (1,3-Dioxolane) 1A C2

19 07 18 15 43
InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2 INChIKey=WNXJIVFYUVYPPR-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 PM6 freq1
composite G2 freq
G3 freq
G4 freq1
CBS-Q freq

Methods with standard basis sets
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-pVTZ daug-cc-pVTZ
hartree fock HF   freq freq freq freq freq         freq1       freq1
density functional LSDA freq freq                          
BLYP freq freq freq freq freq                    
B1B95   freq                          
B3LYP freq freq freq freq         freq1   freq1     freq1  
B3LYPultrafine       freq                 freq1 freq1  
B3PW91 freq freq freq                        
mPW1PW91 freq   freq                        
M06-2X   freq   freq1           freqR          
PBEPBE   freq               freq          
PBEPBEultrafine       freq                      
PBE1PBE       freq1                      
HSEh1PBE freq     freq1   freq1             freq1    
TPSSh       freq   freq1     freq1       freq1    
wB97X-D   freq   freq1   freq1   freq1     freq1 freq1 freq1 freq1  
B97D3 freq     freq   freq1   freq1   freq1 freq1   freq1 freq1 freqR
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-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq   freq1       freq1        
MP2=FULL freq freq freq freq                      
MP3       freq                      
MP3=FULL       freq1   freq1                  
B2PLYP       freq                 freq1    
B2PLYP=FULLultrafine       freqR               freqR freqR freq  
Configuration interaction CID       freq                      
CISD       freq                      
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-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD freq freq freq freq freq                    
Coupled Cluster CCD freq freq freq freq                      
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-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     freq1
density functional B3LYP     freq           freq1
PBEPBE                 freq1
Moller Plesset perturbation MP2 freq   freq   freq freq     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.
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