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Calculated Frequencies for CH3NH3 (methyl ammonium radical) 2A1 C3v

19 07 18 15 43
InChI=1S/CH6N/c1-2/h1-2H3 INChIKey=LRGWETHRDQOAES-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
PM3 freq
PM6 freq
composite G2 freq2
G3 freq2
G3B3 freq
G4 freq
CBS-Q freq2

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-pVTZ
hartree fock HF dnf freq2 freq2 freq2 freq2 freq2 freq freq freq freq2 freq freq freq freq freq freq freq freq freq
ROHF   freq2 freq2 freq2 freq2 freq2 freq freq freq   freq freq freq freq freq freq freq freq  
density functional LSDA freq2 freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq    
BLYP freq freq2 freq2 freq freq freq freq freq freq freq freq freq freq freq   freq freq    
B1B95 dnf freq2 freq2 freq freq freq freq freq freq freq freq freq freq freq   freq2 freq    
B3LYP freq freq2 freq2 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
B3LYPultrafine   freq2     freq freq freq freq   freq freq freq freq freq   freq freq    
B3PW91 dnf freq2 freq2 freq freq2 freq2 freq freq freq freq2 freq freq freq freq   freq freq    
mPW1PW91 dnf freq2 freq2 freq freq2 freq2 freq freq freq freq2 freq freq freq freq   freq freq    
M06-2X dnf freq2 freq2 freq freq freq freq freq2 freq freq freqR freq freq freq   freq freq    
PBEPBE dnf freq2 freq2 freq freq freq freq freq freq freq2 freq freq freq freq   freq freq    
PBEPBEultrafine   freq2     freq freq freq freq   freq2 freq freq freq freq   freq freq    
PBE1PBE freq5 freq2 freq2 freq freq2 freq2 freq freq freq freq2 freq freq freq freq   freq freq    
HSEh1PBE dnf freq freq2 freq freq freq freq freq freq freq2 freq freq freq freq   freq freq    
TPSSh dnf freq2 freq2 freq2 freq2 freq2 freq freq freq freq2 freq freq freq freq freq freq freq freq  
wB97X-D dnf freq2 freq2 freq freq2 freq2 freq freq freq freq2 freq freq freq freq freq freq freq freq  
B97D3 freq2 dnf dnf freq freq2 freq2 freq freq freq freq2 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 daug-cc-pVTZ
Moller Plesset perturbation MP2 dnf freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
MP2=FULL dnf freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
ROMP2 dnf freq2 freq2 freq freq freq freq freq freq freq freq freq freq freq   freq      
MP3         freq   freq       freq freq freq freq          
MP3=FULL   freq freq freq freq freq freq freq freq freq freq freq freq freq   freq dnf    
MP4   freq     freq       freq   freq freq freq freq   freq freq    
MP4=FULL   freq     freq       freq   freq   freq freq   freq freq    
B2PLYP dnf freq2 freq2 freq freq freq freq freq freq freq freq freq freq freq   freq freq    
B2PLYP=FULL dnf freq2 freq2 freq freq freq freq freq freq freq freq freq freq freq   freq freq    
B2PLYP=FULLultrafine dnf freq2 freq2 freq freqR freq freq freq freq freq freq freq freqR freqR   freq freq    
Configuration interaction CID   freq2 freq2 freq freq     freq     freq   freq freq          
CISD   freq2 freq2 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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq2 freq2 freq2 freq2 freq2 freq freq freq freq2 freq freq freq freq   freq dnf    
QCISD(T)         freq2     freq     freq freq freq freq   freq freq    
QCISD(T)=FULL         freq2   freq       freq   freq freq   freq freq    
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq freq freq freq freq   freq dnf    
CCSD         freq2         freq2 freq freq freq freq dnf freq dnf dnf  
CCSD=FULL         freq2         freq2 freq freq freq freq dnf freq dnf dnf  
CCSD(T)         freq2 freq2 freq freq freq freq2 freq freq freq freq   freq freq    
CCSD(T)=FULL         freq2             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 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 freq2 freq2 freq freq freq2 freq2     freq
ROHF                 freq
density functional LSDA                 freq
BLYP                 freq
B1B95                 freq
B3LYP dnf dnf 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 dnf freq2 freq freq freq2 freq2     freq
B97D3                 freq
Moller Plesset perturbation MP2 dnf dnf freq freq dnf dnf     freq
MP2=FULL                 freq
ROMP2                 freq
MP3                 freq
MP3=FULL                 freq
MP4                 freq
MP4=FULL                 freq
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 CCD                 freq
CCSD                 freq
CCSD=FULL                 freq
CCSD(T)                 freq
CCSD(T)=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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