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Calculated Frequencies for C3H7 (n-Propyl radical) 2A" C1

19 07 18 15 43
InChI=1S/C3H7/c1-3-2/h1,3H2,2H3 INChIKey=OCBFFGCSTGGPSQ-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 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
PM6 freq
composite G2 freqR
G3 freq
G3B3 freq
G3MP2 freqR
G4 freq
CBS-Q freq
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 freq freq freq freq freq freq freq freqR freq freq freq freq freq freqR freq freqR freqR freq freqR freq
ROHF   freq 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 freq freq   freq freq   freq    
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 dnf
B3LYP freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq dnf freq
B3LYPultrafine   freq     freq freq freq freq   freq freq freq freq freq   freq freq     dnf 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 dnf dnf 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 dnf freq
PBEPBEultrafine   freq     freq freq freq freq   freq freq freq freq freq   freq freq     dnf 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 dnf 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 dnf   freq freq
B97D3 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq1 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
MP2=FULL freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq
ROMP2 freq freq freq freq freq dnf freq freq freq freq dnf freq freq dnf   freq       dnf dnf
MP3         freq   freq       dnf freq freq dnf           freq dnf
MP3=FULL   freq freq freq freq freq freq freq freq freq dnf freq freq dnf   freq dnf     dnf  
MP4   freq     freq       freq   dnf freq freq freq   freq dnf     freq dnf
MP4=FULL   freq     freq       freq   freq   freq dnf   freq dnf       dnf
B2PLYP freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq dnf     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     dnf   freq dnf           dnf dnf
CISD   freq freq freq freq     freq     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 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 dnf freq freq dnf   freq dnf     freq dnf
QCISD(T)         freq     freq     freq freq freq dnf   dnf dnf     freq dnf
QCISD(T)=FULL         freq   freq       dnf   freq dnf dnf dnf dnf dnf   dnf dnf
QCISD(TQ)                     dnf         dnf          
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq dnf freq freq dnf   freq dnf       dnf
CCSD         freq freq freq freq freq freq dnf freq freq dnf dnf dnf dnf dnf   dnf dnf
CCSD=FULL         freq         freq dnf freq freq dnf dnf freq dnf dnf   freq dnf
CCSD(T)         freq freq freq freq freq freq dnf   freq dnf dnf dnf dnf dnf   dnf dnf
CCSD(T)=FULL         freq           dnf freq freq dnf dnf freq dnf dnf   dnf 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 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 freq freq freq freq freq freq     freq
ROHF                 freq
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 freq1 freq freq freq freq freq     freq
B97D3                 freq
Moller Plesset perturbation MP2 freq freq freq freq freq freq     freq
MP2=FULL                 freq
ROMP2                 freq
MP3                 freq
MP3=FULL                 dnf
MP4                 dnf
MP4=FULL                 freq
B2PLYP                 freq
B2PLYP=FULL                 freq
B2PLYP=FULLultrafine                 freq
Configuration interaction CID                 dnf
CISD                 freq
Quadratic configuration interaction QCISD                 freq
QCISD(T)=FULL                 dnf
Coupled Cluster CCSD                 dnf
CCSD(T)=FULL                 dnf
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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