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Calculated Frequencies for C3H4O (allenol) 1A' Cs

19 07 18 15 43
InChI=1S/C3H4O/c1-2-3-4/h3-4H,1H2 INChIKey=YQTVBZHHWNMNKX-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 17.


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 AM1 freq
composite G3B3 freq
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 dnf
density functional LSDA freq freq freq freq freq freq freq freq freq freq     freq freq freq   freq  
BLYP freq freq freq freq freq freq freq freq freq freq     freq freq     freq  
B1B95             freq                      
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq  
B3LYPultrafine                               freq    
B3PW91 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           freqR              
PBEPBE freq freq freq freq freq freq freq freq freq freq     freq freq   freq freq  
PBE1PBE         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      
MP2=FULL freq freq freq freq freq freq freq freq freq freq     freq          
MP3=FULL         freq   freq                      
B2PLYP         freq                 freq        
B2PLYP=FULLultrafine         freqR               freqR freqR   freq    
Configuration interaction CID freq freq freq freq freq     freq freq                  
CISD freq freq 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          
Coupled Cluster CCD freq freq freq freq freq 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

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.
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