return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for C6H13N (cyclohexanamine) 1A C1

19 07 18 15 43
InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2 INChIKey=PAFZNILMFXTMIY-UHFFFAOYSA-N


Click on an entry for details.
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
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF freq freq freq freq   freq freq freq freq freq     freq freq freq freq freq freq
ROHF 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  
B3LYP freq 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        
mPW1PW91 freq freq freq freq freq freq freq freq freq freq     freq freq        
M06-2X     freq                              
PBEPBE freq freq freq freq freq freq freq freq freq freq     freq freq freq      
TPSSh                   freq                
wB97X-D     freq   freq   freq   freq     freq freq freq     freq  
B97D3   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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq freq freq freq       freq       dnf  
MP2=FULL freq freq freq dnf freq freq freq freq freq freq     freq       freq  
MP3         freq                          
Configuration interaction CID   freq freq freq freq     freq                    
CISD   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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   dnf dnf freq freq     dnf         dnf          
Coupled Cluster CCD   dnf dnf dnf freq freq   dnf         freq          
CCSD         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 cc-pVQZ aug-cc-pVDZ 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 dnf   dnf dnf     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 dnf   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.
Browse
PreviousNext