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Calculated Frequencies for DO (Hydroxyl-d) 2Π C∞v

19 07 18 15 43
InChI=1S/HO/h1H/i1D INChIKey=TUJKJAMUKRIRHC-MICDWDOJSA-N


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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
semi-empirical PM6 1923

Vibrational frequency in cm-1 (unscaled)
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                   2937
density functional LSDA     2468              
BLYP 2251 2251 2407              
B3LYP 2367 2367                
B3PW91 2409 2409                
mPW1PW91 2435                  
M06-2X   3384     2764R          
PBEPBE         3620          
HSEh1PBE 2422                  
B97D3         3640 2628       2632R
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 2459 2459                
MP2=FULL 2459                  
MP4 2380                  
B2PLYP=FULLultrafine       2690R     2694R 2734R 2725  
Configuration interaction CISD 2370                  
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 2346 2494                
Coupled Cluster CCD 2386                  
3-21G 3-21G* 6-31G 6-31G* 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Vibrational frequency in cm-1 (unscaled)
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
density functional LSDA 2496   2454   2481 2481      
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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