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Calculated Frequencies for C6H12N2 (Triethylenediamine) 1A1' D3h

19 07 18 15 43
InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2 INChIKey=IMNIMPAHZVJRPE-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
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) 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 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 freq1 freq1 freq     freq freq freq freq1 freq  
B3LYP 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   freq1           freqR              
PBEPBE freq freq freq freq freq freq freq freq freq freq     freq freq     freq  
PBE1PBE         freq                          
HSEh1PBE   freq     freq   freq             freq        
TPSSh         freq   freq     freq       freq        
wB97X-D     freq   freq   freq1   freq1     freq1 freq1 freq1   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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq   freq1      
MP2=FULL freq freq freq freq freq1 freq1 freq1 freq1 freq1 freq     freq freq1 freq1   freq1  
MP3         freq1                          
MP3=FULL         freq1   freq1                      
MP4   freq                                
B2PLYP         freq                 freq        
B2PLYP=FULLultrafine         freqR               freqR freqR        
Configuration interaction CID   freq freq freq freq     freq1                    
CISD   freq freq freq freq     freq1                    
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       freq1         freq          
Coupled Cluster CCD     freq freq freq1     freq1                    
CCSD         freq1                          
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 freq1 freq1 freq freq freq1 freq1     freq
density functional B3LYP freq1 freq1 freq freq freq1 freq1     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq1 freq1 freq1 freq1 freq1 freq1     freq1
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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