return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for D2 (Deuterium diatomic) 1Σg D∞h

19 07 18 15 43
InChI=1S/H2/h1H/i1+1D INChIKey=UFHFLCQGNIYNRP-VVKOMZTBSA-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
Vibrational frequency in cm-1 (unscaled)
Methods with predefined basis sets

Vibrational frequency in cm-1 (unscaled)
Methods with standard basis sets
3-21G* 6-31G* 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF               3244
density functional M06-2X 3217   3164R          
PBEPBE     3055          
B97D3     4366 3089       3086R
Moller Plesset perturbation B2PLYP=FULLultrafine   3181R     3133R 3161R 3158  
3-21G* 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.
Browse
PreviousNext