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Calculated Frequencies for C6N4 (Tetracyanoethylene) 1AG D2h

19 07 18 15 43
InChI=1S/C6N4/c7-1-5(2-8)6(3-9)4-10 INChIKey=NLDYACGHTUPAQU-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 freq
G3 freq
G3B3 freq
CBS-Q 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-pVTZ daug-cc-pVTZ
hartree fock HF freq freq freq freq freq 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    
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    
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq freq freq  
B3LYPultrafine         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 freq freq freq freq freq freq freq freq freqR freq freq freq    
PBEPBE freq freq freq freq freq freq freq freq freq freq   freq freq freq    
PBE1PBE 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    
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq freq1 freq freq freq   freq1 freq freq    
MP2=FULL freq freq freq freq freq freq freq1 freq freq freq   freq1 freq freq    
MP3         freq                      
MP3=FULL         freq                      
MP4   freq     freq       freq              
B2PLYP=FULLultrafine         freqR               freqR freqR    
Configuration interaction CID   freq freq freq freq     freq                
CISD   freq freq freq freq     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-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq   freq freq freq dnf freq freq   freq1 freq      
QCISD(T)         freq               freq      
Coupled Cluster CCD   freq freq freq freq freq freq   freq freq   freq1 freq dnf    
CCSD         freq               freq      
CCSD(T)         freq               freq      
CCSD(T)=FULL         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-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 freq freq freq freq freq freq     freq
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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