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Calculated Frequencies for CH3OCl (methyl hypochlorite) 1A' Cs

19 07 18 15 43
InChI=1S/CH3ClO/c1-3-2/h1H3 INChIKey=UCFFGYASXIPWPD-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 PM6 freq
composite G2 freq
G3 freq
G3B3 freq
G4 freq
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-pVTZ aug-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
ROHF   freq freq freq freq freq freq freq freq       freq freq      
density functional LSDA freq freq freq freq freq freq freq freq freq       freq freq      
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      
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 freq freq freq freq freq freq freq freq freq freqR   freq freq      
PBEPBE freq freq freq freq freq freq freq freq freq freq     freq freq      
HSEh1PBE 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   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 aug-cc-pVTZ aug-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      
MP2=FULL freq freq freq freq freq freq freq freq freq freq     freq freq      
ROMP2 dnf dnf dnf dnf dnf dnf dnf dnf dnf dnf     dnf dnf      
MP3         freq                        
MP3=FULL         freq   freq                    
MP4   freq     freq       freq                
B2PLYP                             freq    
B2PLYP=FULLultrafine         freqR               freqR freqR freq 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 aug-cc-pVTZ aug-cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   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      
CCSD         freq               freq freq      
CCSD(T)         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 aug-cc-pVTZ aug-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 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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