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Calculated Frequencies for DOCl (Hypochlorous acid-d) 1A' Cs

19 07 18 15 43
InChI=1S/ClHO/c1-2/h2H/i2D INChIKey=QWPPOHNGKGFGJK-VMNATFBRSA-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
molecular mechanics DREIDING freq

Methods with standard basis sets
3-21G 3-21G* 6-31G 6-31G* 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF                   freq
density functional LSDA freq freq                
BLYP freq freq freq              
B1B95   freq                
B3LYP freq freq                
B3PW91 freq freq                
M06-2X   freq     freqR          
PBEPBE freq freq freq   freq          
B97D3         freq freq       freqR
3-21G 3-21G* 6-31G 6-31G* 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq                
MP2=FULL freq                  
B2PLYP=FULLultrafine       freqR     freqR freqR freq  
3-21G 3-21G* 6-31G 6-31G* 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD freq                  
3-21G 3-21G* 6-31G 6-31G* 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
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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