return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for C4H5N (Pyrrole) 1A1 C2v

19 07 18 15 43
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H INChIKey=KAESVJOAVNADME-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
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF freqR freq freq freq freq freq freq freq freqR freq freqR freqR freq freq freq freqR freq freq
density functional LSDA   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  
B1B95 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
B3LYP freq freq freq freq freq freq dnf freq freq freq freq freq freq freq freq freq freq  
B3LYPultrafine   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  
mPW1PW91 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 freq freq freq freq freq freq    
PBEPBE 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    
PBE1PBE 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    
TPSSh 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    
B97D3 freq freq freq freq freq freq freq freq 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq   freq freq freq freq freq1 freq freq freq freq    
MP2=FULL freq freq freq freq freq freq freq freq freq freq freq freq1 freq freq freq freq    
MP3         freq   freq       freq freq1 freq freq        
MP3=FULL   freq freq freq freq freq freq freq freq freq freq freq1 freq   freq      
MP4   freq     dnf       dnf   dnf freq2 dnf freq dnf dnf    
MP4=FULL   dnf     freq       dnf   freq   dnf dnf dnf 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 freq    
B2PLYP=FULLultrafine freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq    
Configuration interaction CID   freq freq freq freq     freq     freq   freq          
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq freq freq1 freq freq freq      
QCISD(T)         dnf     dnf     dnf freq2 dnf freq dnf      
QCISD(T)=FULL         dnf   freq       dnf   dnf dnf dnf dnf    
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq freq freq1 freq   freq dnf    
CCSD         freq freq freq freq freq freq   freq1 freq freq        
CCSD=FULL         freq         freq   freq freq freq freq      
CCSD(T)         dnf dnf dnf dnf dnf freq   freq2 dnf freq dnf      
CCSD(T)=FULL         dnf           dnf freq2 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z 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     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 freq1 freq freq freq     freq
MP2=FULL                 freq
MP3                 freq
MP3=FULL                 freq
MP4                 freq
MP4=FULL                 dnf
B2PLYP                 freq
B2PLYP=FULL                 freq
B2PLYP=FULLultrafine                 freq
Configuration interaction CID                 freq
CISD                 freq
Quadratic configuration interaction QCISD                 freq
QCISD(T)                 freq
QCISD(T)=FULL                 freq
Coupled Cluster CCSD                 dnf
CCSD=FULL                 freq
CCSD(T)                 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.
Browse
PreviousNext