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Calculated Frequencies for C3H6O (Oxetane) 1A1 C2v

19 07 18 15 43
InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2 INChIKey=AHHWIHXENZJRFG-UHFFFAOYSA-N


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
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 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
BLYP freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
B1B95 freq freq freq freq freq freq freq1 freq freq freq   freq freq freq1 freq1 freq1  
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 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 freq1R freq freq freq freq freq  
PBEPBE freq freq freq freq freq1 freq1 freq1 freq freq freq freq freq freq freq1 freq1 freq1  
PBEPBEultrafine   freq     freq freq freq1 freq       freq freq freq freq1 freq1  
PBE1PBE freq freq freq freq freq freq freq1 freq freq freq   freq freq freq freq freq1  
HSEh1PBE freq freq freq freq freq freq freq1 freq freq freq   freq freq freq freq freq1  
TPSSh   freq freq freq freq freq freq1 freq       freq freq freq freq1 freq1  
wB97X-D     freq   freq1   freq1   freq     freq1 freq1 freq1   freq1  
B97D3   freq     freq   freq1   freq   freq freq   freq   freq1 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 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
MP2=FULL freq freq freq freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
MP3         freq1   freq1         freq1 freq freq      
MP3=FULL         freq1   freq1         freq1 freq freq      
MP4   freq     freq1       freq1     freq1 freq1 freq1 freq1 freq1  
MP4=FULL   freq     freq1       freq1       freq1 freq1 freq1 freq1  
B2PLYP freq freq freq freq freq1 freq1 freq1 freq freq freq   freq freq freq freq1 freq1  
B2PLYP=FULL freq freq freq freq freq1 freq1 freq1 freq freq freq   freq freq freq freq1 freq1  
B2PLYP=FULLultrafine freq freq freq freq freqR freq1 freq1 freq freq freq   freq freqR freqR freq1 freq1  
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 freq1 freq1 freq1 freq1 freq freq     freq1 freq freq freq1 freq1  
QCISD(T)         freq1     freq1       freq1 freq1 freq1 freq1 freq1  
QCISD(T)=FULL         freq1   freq1           freq1 freq1 freq1    
QCISD(TQ)         freq1               freq1 dnf dnf    
QCISD(TQ)=FULL             dnf               dnf    
Coupled Cluster CCD   freq freq freq1 freq1 freq1 freq1 freq freq freq   freq1 freq freq freq1 freq1  
CCSD         freq1         freq1   freq1 freq freq freq1    
CCSD=FULL         freq1         freq1   freq1 freq freq freq1    
CCSD(T)         freq1 freq1   freq1       freq1 freq1 freq1 freq1 dnf  
CCSD(T)=FULL         freq1             freq1 freq1 freq1 freq1    
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                 freq1
Moller Plesset perturbation MP2 freq freq1 freq1 freq1 freq freq     freq1
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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