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Calculated Frequencies for C2H (Ethynyl radical) 2Σ C∞v

19 07 18 15 43
InChI=1S/C2H/c1-2/h1H INChIKey=XEHVFKKSDRMODV-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 3.


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
composite G2 freq
G3 freq
G3B3 freq2
G3MP2 freq
G4 freq2
CBS-Q freq
molecular mechanics DREIDING 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 daug-cc-pVTZ
hartree fock HF freq freq freq freq   freq freq freq freq freq freq   freq freq freq freq freq freq freq freq
ROHF   freq freq freq freq freq freq freq freq     freq freq freq freq freq freq freq freq  
density functional LSDA freq freq freq freq freq2     freq freq     freq   freq     freq   freq  
BLYP freq       freq2             freq2         freq2   freq  
B1B95 freq freq freq freq   freq   freq freq     freq freq freq         freq  
B3LYP freq freq freq freq       freq freq freq freq     freq freq     freq freq  
B3LYPultrafine   freq                   freq   freq   freq2 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   freq freq   freq  
M06-2X freq freq freq freq   freq freq freq freq freq freqR freq freq freq   freq freq      
PBEPBE freq freq freq freq2             freq freq2       freq2 freq2   freq  
PBEPBEultrafine   freq       freq2 freq2 freq2       freq2 freq2 freq2   freq2 freq2      
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      
TPSSh   freq freq freq freq2 freq2 freq2 freq   freq2   freq freq2 freq   freq2 freq      
wB97X-D     freq   freq   freq   freq     freq freq freq     freq      
B97D3         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 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 freq  
ROMP2 freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq2        
MP3         freq   freq         freq freq freq            
MP3=FULL   freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq      
MP4   freq     freq     freq freq     freq freq freq   freq freq   freq  
MP4=FULL   freq     freq       freq       freq freq   freq freq      
B2PLYP freq freq freq freq   freq freq freq freq freq   freq freq freq   freq2 freq      
B2PLYP=FULL freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq2 freq      
B2PLYP=FULLultrafine freq freq freq freq freqR freq freq freq freq freq   freq freqR freqR   freq2 freq      
Configuration interaction CID   freq freq freq freq     freq                        
CISD   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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq   freq  
QCISD(T)         freq     freq       freq freq freq   freq dnf      
QCISD(T)=FULL         freq   freq           freq freq freq freq freq freq    
QCISD(TQ)         freq   freq           freq freq freq freq2 freq      
QCISD(TQ)=FULL         freq   freq           freq freq freq freq2 freq      
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 freq freq    
CCSD=FULL         freq         freq   freq freq freq freq freq freq freq    
CCSD(T)         freq freq   freq       freq freq freq freq freq2 freq freq freq  
CCSD(T)=FULL         freq             freq freq freq freq freq2 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 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              
B3LYP freq freq     freq freq     freq
PBEPBE                 freq2
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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