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 C10H8 (Azulene) 1A1 C2v

19 07 18 15 43
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H INChIKey=CUFNKYGDVFVPHO-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 freq1
PM6 freq1
composite G2 freq1
G3 freq1
G3B3 freq
G4 freq
CBS-Q freq1

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 freq1 freq1 freq1 freq freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1 dnf
density functional LSDA   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   freq  
B1B95 freq 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 freq freq freq freq  
B3LYPultrafine   freq     freq freq freq freq       freq freq freq 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 freq freq  
M06-2X freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
PBEPBE freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
PBEPBEultrafine   freq     freq freq freq freq       freq freq freq freq freq  
PBE1PBE freq freq 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 freq freq freq  
TPSSh   freq freq freq freq freq freq freq   freq   freq freq freq freq 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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq1 freq freq freq freq freq freq1 freq freq freq   freq5 freq freq freq freq  
MP2=FULL freq1 freq freq freq freq freq freq1 freq freq freq   freq5 freq freq freq freq  
MP3         freq1   freq1         freq5 freq        
MP3=FULL         freq1   freq         freq5 freq        
MP4   freq     freq             dnf freq dnf      
MP4=FULL   freq                     freq dnf dnf    
B2PLYP freq freq freq freq freq freq freq freq freq freq   freq2 freq freq freq freq  
B2PLYP=FULL freq freq freq freq freq freq freq freq freq freq   freq2 freq freq freq    
Configuration interaction CID   freq1 freq1 freq freq                        
CISD   freq1 freq1 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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq1 freq1 freq1 freq1 freq1 dnf freq1         freq        
QCISD(T)         dnf             dnf dnf   dnf    
Coupled Cluster CCD   freq1 freq1 freq1 freq1 freq1 dnf freq freq     freq5 freq        
CCSD         freq1             freq5 freq dnf      
CCSD=FULL         freq               freq     dnf  
CCSD(T)         freq             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 freq freq1 freq1 freq1 freq freq     freq1
density functional B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq freq freq3 freq2 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