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Calculated Frequencies for D2O (Deuterium oxide) 1A1 C2v

19 07 18 15 43
InChI=1S/H2O/h1H2/i/hD2 INChIKey=XLYOFNOQVPJJNP-ZSJDYOACSA-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
STO-3G 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 freq              
B1B95   freq freq                
B3LYP   freq freq                
B3PW91   freq freq                
M06-2X     freq     freqR          
PBEPBE   freq freq     freq          
B97D3           freq freq       freqR
Moller Plesset perturbation MP4   freq                  
B2PLYP=FULLultrafine         freqR     freqR freqR freq  
STO-3G 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                  
Coupled Cluster CCD   freq                  
STO-3G 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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