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Calculated Frequencies for CH3CH2CHO (Propanal) 1A' Cs

19 07 18 15 43
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 INChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to modes 24,


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 freq1
composite G2 freq
G3 freqR
G3B3 freq
G4 freq
CBS-Q freqR
molecular mechanics DREIDING 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR
density functional BLYP freq freq freq freq freq freq 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 freq   freq dnf freq
B3LYP freq freq freq freq freq freq 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   freq freq     freq freq
B3PW91 freq freq freq freq 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 freq   freq freq freq
M06-2X freq freq freq freq freq freq freq freq freq freq freqR freq freq freq   freq freq     freq freq
PBEPBE freq freq freq 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   freq freq     freq freq
PBE1PBE freq freq freq 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 freq     freq freq
TPSSh freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq
wB97X-D freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq
B97D3 freq freq freq freq freq freq freq freq freq freq freq 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq 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 freq freq freq freq freq freq
MP3         freq   freq       freq freq freq             freq dnf
MP3=FULL   freq freq freq freq freq freq freq freq freq freq freq freq freq   freq       freq dnf
MP4   freq     freq       freq   freq freq freq freq   freq dnf     freq  
MP4=FULL   freq     freq       freq       freq     freq dnf        
B2PLYP freq freq freq 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 freq     freq freq
B2PLYP=FULLultrafine freq freq freq freq freqR freq freq freq freq freq freq freq freqR freqR   freq freq     freq freq
Configuration interaction CID   freq freq freq freq     freq     freq   freq freq           freq dnf
CISD   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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq freq freq freq freq   freq dnf     freq  
QCISD(T)         freq     freq     freq freq freq freq   freq dnf     freq  
QCISD(T)=FULL         freq   freq       freq   freq freq   freq dnf     freq dnf
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq   freq freq freq   freq       freq dnf
CCSD         freq freq freq freq freq freq freq freq freq freq dnf freq dnf dnf     dnf
CCSD=FULL         freq         freq freq freq freq freq   freq dnf dnf   dnf dnf
CCSD(T)         freq freq freq freq freq freq freq freq freq freq   freq dnf     freq  
CCSD(T)=FULL         freq           freq freq freq freq   freq dnf     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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z 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 freqR freqR freqR freqR freqR freqR     freqR
density functional BLYP                 freq
B1B95 freq freq             freq
B3LYP freq freq freq freq freq freq     freq
B3LYPultrafine                 freq
B3PW91                 freq
mPW1PW91                 freq
M06-2X                 freq
PBEPBE                 freq
PBEPBEultrafine                 freq
PBE1PBE                 freq
HSEh1PBE                 freq
TPSSh                 freq
wB97X-D freq freq freq freq freq freq     freq
B97D3                 freq
Moller Plesset perturbation MP2 freq freq freq freq freq freq     freq
MP2=FULL                 freq
MP3=FULL                 freq
MP4                 freq
B2PLYP                 freq
B2PLYP=FULL                 freq
B2PLYP=FULLultrafine                 freq
Configuration interaction CID                 freq
CISD                 freq
Quadratic configuration interaction QCISD                 freq
QCISD(T)                 freq
Coupled Cluster CCD                 freq
CCSD                 freq
CCSD=FULL                 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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