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Calculated Frequencies for C3H2O (Propadienal) 1A1 C2v

19 07 18 15 43
InChI=1S/C3H2O/c1-2-3-4/h1H2 INChIKey=TURAMGVWNUTQKH-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 freqR
PM3 freqR
PM6 freq
composite G2 freqR
G3 freqR
G3B3 freq1
G4 freq1

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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq1R freqR freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R
density functional BLYP freq1R freq1R freq1R freq1R freq1R freq1R freqR freq1R freq1R freq1R freq1R freq1R freq1R freq1R   freq1R freq1R   freq1R freq1R
B1B95 freq1R freqR freqR freqR freq1R freq1R freqR freq1R freq1R freq1R freq1R freq1R freq1R freq1R   freq1R freq1R   freq1R freq1R
B3LYP freq1R freqR freqR freqR freq1R freq1R freqR freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R
B3LYPultrafine   freqR     freq1R freq1R freqR freq1R   freq1R freq1R freq1R freq1R freq1R   freq1R freq1R   freq1R freq1R
B3PW91 freq1R freq freq freq freq1 freq1 freq freq1 freq1R freq1R freq1R freq1R freq1 freq1   freq1R freq1R   freq1R freq1R
mPW1PW91 freq1R freqR freqR freqR freq1R freq1R freqR freq1R freq1R freq1R freq1R freq1R freq1R freq1R   freq1R freq1R   freq1R freq1R
M06-2X freqR freqR freqR freqR freqR freqR freqR freq1R freq1R freq1R freq1R freq1R freq1R freq1R   freq1R freq1R   freq1R freq1R
PBEPBE freq1R freqR freqR freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R   freq1R freq1R   freq1R freq1R
PBEPBEultrafine   freqR     freq1R freq1R freq1R freq1R   freq1R freq1R freq1R freq1R freq1R   freq1R freq1R   freq1R freq1R
PBE1PBE freq1R freqR freqR freqR freq1R freq1R freqR freq1R freq1R freq1R freq1R freq1R freq1R freq1R   freq1R freq1R   freq1R freq1R
HSEh1PBE freq1R freqR freqR freqR freq1R freq1R freqR freq1R freq1R freq1R freq1R freq1R freq1R freq1R   freq1R freq1R   freq1R freq1R
TPSSh freq1R freqR freqR freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R
wB97X-D freq1R freqR freqR freqR freq1R freq1R freqR freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R dnf freq1R freq1R
B97D3 freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R   freq1R freq1R
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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R
MP2=FULL freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R   freq1R freq1R
MP3         freq1   freq1       freq1 freq1 freq1 freq1         freq1 freq1
MP3=FULL   freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1   freq1  
MP4   freq1     freq1       freq1   freq1 freq1 freq1 freq1   freq1 freq1   freq1 freq1
MP4=FULL   freq1     freq1       freq1   freq1   freq1 freq1   freq1 freq1   freq1 freq1
B2PLYP freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R   freq1R freq1R   freq1R  
B2PLYP=FULL freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R   freq1R freq1R   freq1R freq1R
B2PLYP=FULLultrafine freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R   freq1R freq1R   freq1R freq1R
Configuration interaction CID   freq1 freq1 freq1 freq1     freq1     freq1   freq1 freq1         freq1  
CISD   freq1 freq1 freq1 freq1     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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1   freq1  
QCISD(T)         freq1     freq1     freq1 freq1 freq1 freq1   freq1 freq1   freq1 freq1
QCISD(T)=FULL         freq1   freq1       freq1   freq1 freq1 freq1 freq1 freq1   freq1 freq1
Coupled Cluster CCD   freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1   freq1  
CCSD         freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 dnf freq1  
CCSD=FULL         freq1         freq1 freq1 freq1 freq1 freq1       dnf freq1  
CCSD(T)         freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1  
CCSD(T)=FULL         freq1           freq1 freq1 freq1 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ 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 freq1R freq1R freqR freqR freqR freqR     freq1R
density functional BLYP                 freq1R
B1B95                 freq1R
B3LYP freq1R freq1R freqR freqR freqR freqR     freq1R
B3LYPultrafine                 freq1R
B3PW91                 freq1R
mPW1PW91                 freq1R
M06-2X                 freq1R
PBEPBE                 freq1R
PBEPBEultrafine                 freq1R
PBE1PBE                 freq1R
HSEh1PBE                 freq1R
TPSSh                 freq1R
wB97X-D freq1R freq1R freqR freqR freqR freqR     freq1R
B97D3                 freq1R
Moller Plesset perturbation MP2 freq1R freq1R freq1R freq1R freq1R freq1R     freq1R
MP2=FULL                 freq1R
MP3                 freq1
MP3=FULL                 freq1
MP4                 freq1
MP4=FULL                 freq1
B2PLYP                 freq1R
B2PLYP=FULL                 freq1R
B2PLYP=FULLultrafine                 freq1R
Configuration interaction CID                 freq1
CISD                 freq1
Quadratic configuration interaction QCISD                 freq1
QCISD(T)                 freq1
QCISD(T)=FULL                 freq1
Coupled Cluster CCD                 freq1
CCSD                 freq1
CCSD=FULL                 freq1
CCSD(T)                 freq1
CCSD(T)=FULL                 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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