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Calculated Frequencies for NHCHNH2 (aminomethanimine) 1A C1

19 07 18 15 43
InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3) INChIKey=PNKUSGQVOMIXLU-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 PM6 freq
composite 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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq
density functional BLYP 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  
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq freq freq   freq freq freq  
B3LYPultrafine                             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  
M06-2X     freq   freq           freqR                  
PBEPBE freq freq freq freq freq freq freq freq freq freq   freq   freq freq     freq freq  
PBEPBEultrafine         freq                              
PBE1PBE         freq                              
HSEh1PBE   freq     freq   freq               freq          
TPSSh         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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ 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 freq     freq freq    
MP2=FULL freq freq freq freq freq freq freq freq freq freq       freq            
MP3             freq                          
MP3=FULL         freq   freq                          
MP4 freq                                      
B2PLYP         freq                   freq          
B2PLYP=FULLultrafine         freqR                 freqR freqR     freq    
Configuration interaction CID freq freq freq freq freq     freq                        
CISD 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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD freq freq   freq                                
Coupled Cluster CCD 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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ 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     freq
density functional B1B95 freq freq              
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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