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Calculated Frequencies for C19H16 (Triphenylmethane) 1A C3

19 07 18 15 43
InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H INChIKey=AAAQKTZKLRYKHR-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
composite G2 dnf
G3 dnf
G3B3 dnf
G4 dnf
CBS-Q freqR

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 daug-cc-pVTZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR freqR freqR dnf  
density functional LSDA freq freq freq freq freq freq freq freq freq freq   freq freq freq dnf freq  
BLYP freq freq freq freq freq freq freq freq freq freq   freq freq freq freq dnf  
B1B95 freq freq1 freq1 freq1 freq freq freq freq freq freq   freq freq freq dnf dnf  
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq freq dnf freq  
B3LYPultrafine   freq     freq freq freq freq       freq freq freq dnf freq  
B3PW91 freq freq 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 dnf    
M06-2X freq freq freq freq1 freq freq freq freq freq freq freqR freq freq freq dnf dnf  
PBEPBE freq freq freq freq freq freq freq freq freq freq   freq freq freq dnf freq  
PBEPBEultrafine   freq     freq freq freq freq       freq freq freq dnf dnf  
PBE1PBE freq freq freq freq freq freq freq freq freq freq   freq freq freq dnf freq  
HSEh1PBE freq freq freq freq freq freq freq freq freq freq   freq freq freq dnf dnf  
TPSSh freq freq freq freq freq freq freq freq freq freq   freq freq freq dnf    
wB97X-D freq dnf freq freq freq freq freq freq freq freq   freq freq freq dnf dnf  
B97D3 freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq2 dnf dnf 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-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq freq freq freq     freq freq   freq dnf  
MP2=FULL freq freq freq freq freq freq freq freq freq freq   freq freq   freq dnf  
B2PLYP freq freq freq freq freq freq dnf freq freq freq   freq freq dnf dnf dnf  
B2PLYP=FULL freq freq dnf freq freq freq freq freq freq freq   freq freq dnf dnf dnf  
B2PLYP=FULLultrafine freq freq freq freq   freq freq freq freq freq   freq freqR dnf dnf dnf  
Configuration interaction CID   freq freq freq dnf                        
CISD     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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq   freq dnf   dnf dnf dnf dnf   dnf dnf dnf dnf dnf  
Coupled Cluster CCD   freq freq freq     dnf dnf   dnf   dnf   dnf dnf dnf  
CCSD                   dnf   dnf   dnf dnf 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-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 freqR freqR freqR freqR freqR freqR     freq
density functional B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
wB97X-D freq freq freq freq freq freq      
Moller Plesset perturbation MP2 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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