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Calculated Frequencies for C3H6O (2-Propen-1-ol) 1A C1

19 07 18 15 43
InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 INChIKey=XXROGKLTLUQVRX-UHFFFAOYSA-N


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
PM3 freq
PM6 freq
composite G2 freq
G3 freq
G3B3 freq
G4 freq
CBS-Q 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 daug-cc-pVTZ
hartree fock HF 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  
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 freq freq  
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
B3LYPultrafine   freq     freq freq freq freq       freq freq freq freq 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 freq freq  
M06-2X freq freq freq freq freq freq freq freq freq freq freqR freq freq freq freq    
PBEPBE freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
PBEPBEultrafine   freq     freq freq freq freq       freq freq freq freq freq  
PBE1PBE freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
HSEh1PBE freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
TPSSh   freq freq freq freq freq freq freq       freq 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 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 freq  
MP3         freq   freq         freq freq freq      
MP3=FULL         freq   freq         freq freq freq      
MP4   dnf     freq       freq     dnf freq freq freq dnf  
MP4=FULL   dnf     dnf       dnf       dnf dnf freq dnf  
B2PLYP freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
B2PLYP=FULL freq freq freq freq freq freq freq freq freq freq   freq 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 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 dnf freq dnf  
QCISD(T)=FULL         freq   dnf           freq dnf dnf dnf  
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq   freq freq freq freq    
CCSD         freq             freq freq freq freq    
CCSD=FULL         freq             freq freq freq freq    
CCSD(T)         freq             freq freq dnf dnf dnf  
CCSD(T)=FULL         dnf             dnf dnf dnf freq dnf  
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 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 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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