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Calculated Frequencies for C2H4N4 (1H-Tetrazole, 1-methyl-) 1A' Cs

19 07 18 15 43
InChI=1S/C2H4N4/c1-6-2-3-4-5-6/h2H,1H3 INChIKey=OMAFFHIGWTVZOH-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 freq1
composite G4 freq1
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 freq       freq   freq   freq freq freq freq         freq freq
density functional LSDA freq freq freq freq freq freq freq freq freq freq     freq freq freq   freq  
BLYP freq freq freq   freq1       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  
B3LYPultrafine         freq                     freq    
B3PW91 freq           freq   freq freq         freq   freq  
mPW1PW91 freq   freq freq         freq freq       freq freq   freq  
M06-2X     freq1   dnf           freqR              
PBEPBE freq freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq  
PBEPBEultrafine         freq                          
PBE1PBE         freq1                          
HSEh1PBE         freq1   freq             freq        
TPSSh         freq1   freq1     freq1       freq1        
wB97X-D     freq1   freq1   freq1   freq1     freq1 freq1 freq1   freq1    
B97D3   freq1     freq1   freq1   freq1   freq1 freq1   freq1   freq1   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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 freq       freq1     freq1   freq   freq1 freq freq freq   freq  
MP2=FULL   freq freq freq freq freq freq           freq freq     freq  
MP3=FULL         freq   freq1                      
MP4   freq                                
B2PLYP         freq1                 freq        
B2PLYP=FULLultrafine         dnf               freq1R freqR   freq    
Configuration interaction CID   freq     freq     freq                    
CISD   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                        
Coupled Cluster CCD   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

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 B1B95 freq freq              
B3LYP                 freq
PBEPBE                 freq1
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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