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 CHOCH2OH (hydroxy acetaldehyde) 1A' CS H in

19 07 18 15 43
InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2 INChIKey=WGCNASOHLSPBMP-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to modes 21,


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
PM6 freq1
composite G4 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 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
density functional BLYP 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  
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq  
B3LYPultrafine         freq                 freq   freq    
B3PW91 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  
M06-2X     freq   freq         freq freqR     freq   freq    
PBEPBE freq freq freq freq freq freq freq freq freq freq     freq freq   freq freq  
PBEPBEultrafine         freq                          
PBE1PBE         freq                          
HSEh1PBE         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 aug-cc-pVDZ aug-cc-pVTZ 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  
MP2=FULL freq freq freq freq freq freq freq freq freq freq     freq freq   freq freq  
MP3         freq                          
MP3=FULL         freq   freq                      
MP4   freq     freq                          
B2PLYP         freq         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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD freq freq freq freq freq freq freq freq freq freq     freq freq   freq    
QCISD(T)         freq   freq   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        
CCSD(T)         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 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 B1B95 freq freq              
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