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Calculated Frequencies for C5H8 (Bicyclo[1.1.1]pentane) 1A1' D3h

19 07 18 15 43
InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2 INChIKey=MKCBRYIXFFGIKN-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
PM6 freq
composite G2 freqR
G3 freqR
G3B3 freq
G4 freq
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
density functional BLYP freq freq 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 freq    
B3LYP freq freq freq 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   freq freq    
B3PW91 freq 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 freq   freq freq    
M06-2X freq 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 freq    
PBEPBEultrafine   freq     freq 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 freq    
HSEh1PBE freq 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 freq   freq freq freq  
wB97X-D freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq dnf dnf  
B97D3 freq freq freq freq freq freq freq freq freq freq 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
MP2=FULL freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq    
MP3         freq   freq       freq freq freq freq          
MP3=FULL   freq freq freq freq freq freq freq freq freq freq freq freq     freq dnf    
MP4   freq     freq       freq   freq freq freq freq   freq      
MP4=FULL   freq     freq       freq   freq   freq     freq      
B2PLYP freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq    
B2PLYP=FULL freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq    
B2PLYP=FULLultrafine freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq    
Configuration interaction CID   freq freq freq freq     freq     freq   freq freq          
CISD   freq freq freq freq     freq     dnf   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 aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq freq freq freq     freq dnf    
QCISD(T)         freq     freq       freq freq     freq      
QCISD(T)=FULL         freq               freq dnf       dnf  
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq freq freq freq freq   freq      
CCSD         freq freq freq freq freq   freq   freq     freq dnf    
CCSD=FULL         freq         freq   freq freq freq dnf freq dnf dnf  
CCSD(T)         freq freq freq   freq freq freq freq freq     freq      
CCSD(T)=FULL         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 aug-cc-pVQZ 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     freqR
density functional BLYP                 freq
B1B95                 freq
B3LYP freq freq freq freq freq freq     freq
B3LYPultrafine                 freq
B3PW91                 freq
mPW1PW91                 freq
M06-2X                 freq
PBEPBE                 freq
PBEPBEultrafine                 freq
PBE1PBE                 freq
HSEh1PBE                 freq
TPSSh                 freq
wB97X-D freq freq freq freq freq freq     freq
B97D3                 freq
Moller Plesset perturbation MP2 freq freq freq freq freq freq     freq
MP2=FULL                 freq
MP3                 freq
MP3=FULL                 freq
MP4                 dnf
B2PLYP                 freq
B2PLYP=FULL                 freq
B2PLYP=FULLultrafine                 freq
Configuration interaction CID                 freq
CISD                 freq
Quadratic configuration interaction QCISD                 freq
QCISD(T)                 freq
Coupled Cluster CCD                 freq
CCSD                 freq
CCSD(T)                 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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