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Calculated Frequencies for NNH (Dinitrogen monohydride) 2A' Cs

19 07 18 15 43
InChI=1S/HN2/c1-2/h1H INChIKey=NALBLJLOBICXRH-UHFFFAOYSA-N


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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* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF         freq         freq freq       freq freq
ROHF   freq     freq                   freq  
density functional LSDA freq     freq freq   freq               freq  
BLYP         freq                   freq  
B1B95                             freq  
B3LYP                     freq       freq  
B3LYPultrafine                           freq    
B3PW91                             freq  
mPW1PW91                             freq  
M06-2X     freq   freq         freqR            
PBEPBE                             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* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2         freq   freq       freq          
MP2=FULL                             freq  
MP3=FULL         freq freq                    
B2PLYP         freq               freq      
B2PLYP=FULLultrafine         freqR             freqR freqR freq    
STO-3G 3-21G 3-21G* 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-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD                             freq  
Coupled Cluster CCD                             freq  
STO-3G 3-21G 3-21G* 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-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
density functional B3LYP                 freq
PBEPBE                 freq
Moller Plesset perturbation MP2                 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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