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Calculated Frequencies for C3H5Cl (1-Propene, 3-chloro-) 1A C1

19 07 18 15 43
InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2 INChIKey=OSDWBNJEKMUWAV-UHFFFAOYSA-N

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


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 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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq
density functional BLYP 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  
B3LYPultrafine         freq                     freq  
B3PW91 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      
M06-2X     freq               freq1R            
PBEPBE freq freq freq freq freq freq freq freq freq freq     freq freq   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 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 daug-cc-pVTZ
Moller Plesset perturbation MP2 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      
MP3=FULL         freq                        
MP4   freq     freq       freq                
B2PLYP                           freq      
B2PLYP=FULLultrafine         freq                 freq1R   freq1  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq              
QCISD(T)         freq                        
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq              
CCSD         freq                        
CCSD(T)         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

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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