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Calculated Frequencies for C4H4N (pyrrolide radical) 2A2 C2v

19 07 18 15 43
InChI=1S/C4H4N/c1-2-4-5-3-1/h1-4H INChIKey=RRIPJBIUAZFPTE-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 freq1
PM6 freq
composite G2 freq1
G3B3 freq
G4 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 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1 freq1
ROHF   freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1     freq1 freq1 freq1 freq1 freq1  
density functional LSDA 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      
B1B95 freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
B3LYPultrafine         freq             freq freq freq freq freq  
B3PW91 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 freqR freq freq freq freq freq  
PBEPBE freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
PBEPBEultrafine         freq             freq freq freq freq freq  
PBE1PBE 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  
TPSSh   freq freq freq freq freq freq freq   freq   freq freq freq freq freq  
wB97X-D     freq   freq   freq   freq     freq freq freq   freq  
B97D3   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 aug-cc-pVDZ aug-cc-pVTZ 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   freq1 freq freq freq freq  
ROMP2 freq1 freq freq freq freq freq freq freq freq freq   freq1 freq dnf freq    
MP3         freq   freq         freq1 freq freq      
MP3=FULL         freq   freq         freq freq freq      
MP4                       freq2   freq      
MP4=FULL                           freq   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  
B2PLYP=FULLultrafine         freqR               freqR freqR   freq  
Configuration interaction CID       freq freq     freq                  
CISD   freq2 freq2 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 freq freq freq freq freq freq freq   freq freq freq freq    
QCISD(T)                       freq1   dnf   dnf  
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
CCSD         freq             freq freq freq freq    
CCSD=FULL         freq             freq freq freq freq    
CCSD(T)                       freq1   freq      
CCSD(T)=FULL         freq             freq1       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 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   freq1 freq1 freq1 freq1 freq1     freq1
density functional B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq freq freq freq freq freq     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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