National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.B.1. (XIII.B.1.)

Calculated Frequencies for CH3CH2OH (Ethanol) 1A' Cs 1A' CS

InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 INChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to modes 20, 21


Click on an entry for details.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Methods with predefined basis sets
semi-empirical PM6 freq
composite G4 freq
CBS-Q freq
molecular mechanics DREIDING 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 cc-pV(T+d)Z Sadlej_pVTZ
hartree fock HF freq freq freq 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     freq freq   freq   freq  
SVWN   freq     freq   freq         freq              
BLYP freq 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 freq freq  
B3LYP freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq freq freq
B3LYPultrafine         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  
M06-2X     freq   freq         freq       freq     freq    
PBEPBE freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq freq freq freq
PBEPBEultrafine         freq                            
PBE1PBE         freq                            
HSEh1PBE   freq     freq   freq             freq          
TPSSh         freq   freq     freq       freq          
wB97X-D     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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z Sadlej_pVTZ
Moller Plesset perturbation MP2 freq 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
MP3         freq   freq                        
MP3=FULL         freq   freq                        
MP4   freq     freq                 freq       freq  
B2PLYP         freq         freq       freq     freq    
B2PLYP=FULLultrafine         freq                            
Configuration interaction CID         freq                            
CISD         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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z Sadlej_pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq     freq freq     freq    
QCISD(T)         freq                            
Coupled Cluster CCD   freq freq freq freq freq freq freq         freq            
CCSD         freq         freq       freq     freq    
CCSD=FULL         freq         freq       freq     freq    
CCSD(T)         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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z Sadlej_pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF freq freq freq freq freq freq
density functional B1B95 freq freq        
B3LYP freq freq freq freq freq freq
Moller Plesset perturbation MP2 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