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Calculated Frequencies for CCH2 (vinylidene) 1A1 C2v

19 07 18 15 43
InChI=1S/C2H2/c1-2/h1H2 INChIKey=SNVLJLYUUXKWOJ-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
composite G4 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 aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq     freq
ROHF                                     freq      
density functional LSDA freq freq freq freq freq freq freq freq dnf       freq     freq            
BLYP 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      
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq freq      
B3LYPultrafine         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      
M06-2X     freq               freqR                      
PBEPBE freq freq freq freq freq freq freq freq freq freq     freq freq     freq   freq      
PBEPBEultrafine         freq                                  
TPSSh         freq   freq     freq       freq                
wB97X-D     freq   freq   freq   freq     freq freq freq     freq          
B97D3   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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 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                                  
MP3=FULL         freq   freq                              
MP4   freq     freq                                  
B2PLYP=FULLultrafine         freqR               freqR freqR     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 aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD freq freq freq freq freq freq freq freq freq freq     freq freq         freq      
QCISD(T)         freq   freq   freq                          
Coupled Cluster CCD freq freq freq freq freq freq freq freq freq freq     freq freq         freq      
CCSD         freq   freq   freq                          
CCSD(T)         freq   freq   freq       freq freq   freq freq   freq freq freq  
CCSD(T)=FULL         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 aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ 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 B1B95 freq freq              
B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq 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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