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Calculated Frequencies for C4H10O (Ethanol, 1,1-dimethyl-) 1A' Cs

19 07 18 15 43
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 INChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 36.


Click on an entry for details.
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 freq
composite CBS-Q freq

Methods with standard basis sets
3-21G 3-21G* 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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF     freq freq         freq         freq
density functional BLYP     freq               freq   freq  
B1B95                       freq    
B3LYP                 freq     freq    
M06-2X   freq freq         freqR            
PBEPBE               freq            
PBE1PBE     freq                      
HSEh1PBE freq   freq freq             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
3-21G 3-21G* 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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2     freq   freq       freq     freq freq  
MP2=FULL     freq               freq      
MP3=FULL     freq freq                    
B2PLYP     freq               freq      
B2PLYP=FULLultrafine     freqR             freqR freqR      
Coupled Cluster CCD     freq                      
3-21G 3-21G* 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 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
density functional B3LYP                 freq
PBEPBE                 freq
Moller Plesset perturbation MP2                 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.
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