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Calculated Frequencies for C5H10 (Cyclopentane) 1A C1

19 07 18 15 43
InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2 INChIKey=RGSFGYAAUTVSQA-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 freq1
composite G3 freq
G3B3 freq
G3MP2 freq
G4 freq1
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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq1 freq freq1 freq freq freq freq1 freq freq freq freq freq freq1
density functional LSDA   freq freq       freq           freq freq freq      
BLYP freq freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq freq     freq freq freq   freq  
B1B95 freq freq freq freq freq freq freq   dnf freq     freq freq     freq  
B3LYP freq freq freq freq1 freq freq1 freq1 freq freq freq1 freq freq1 freq freq   freq freq  
B3LYPultrafine         freq                     freq    
B3PW91 freq freq freq1 freq1 freq1 freq1 freq1 freq1 freq freq     freq1   freq      
mPW1PW91 freq freq     freq freq1 freq freq1 freq freq     freq1 freq freq   freq  
M06-2X     freq   freq           freq1R              
PBEPBE freq   freq freq freq freq freq freq freq   freq   freq   freq      
PBEPBEultrafine         freq                          
PBE1PBE         freq1                          
HSEh1PBE   freq     freq1   freq1             freq        
TPSSh         freq1   freq     freq1       freq1        
wB97X-D     freq1   freq1       freq1     freq1   freq1   freq1    
B97D3   freq     freq1   freq1   freq1   freq1 freq1   freq1   freq1   freq1R
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 freq1 freq freq freq freq freq freq   freq1 freq freq     freq  
MP2=FULL freq       freq freq freq freq freq                  
MP3         freq   freq                      
MP3=FULL         freq   freq                      
B2PLYP         freq   freq             freq        
B2PLYP=FULL   freq     freq   freq                      
B2PLYP=FULLultrafine         freqR               freqR freqR   freq    
Configuration interaction CID         freq                          
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq                                
Coupled Cluster CCD         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 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 freq freq freq freq freq freq     freq1
density functional B1B95 freq freq              
B3LYP freq freq1 freq freq1 freq freq1     freq1
PBEPBE                 freq
Moller Plesset perturbation MP2 freq freq freq1 freq1 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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