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Calculated Frequencies for CuO (Copper Monoxide) 2Π C∞v

19 07 18 15 43
InChI=1S/Cu.O INChIKey=QPLDLSVMHZLSFG-UHFFFAOYSA-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 904

Vibrational frequency in cm-1 (unscaled)
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 daug-cc-pVTZ
hartree fock HF 333       729             614       548
ROHF   861 861 611 658 658 551 553   686 555          
density functional LSDA 838 1038 1038 918 949 949 755 770 770 963            
BLYP         873                      
B1B95     960 818 844 856 616 665 665 868         608  
B3LYP                       599        
B3LYPultrafine                             603  
B3PW91   956 956 822 860 860 627 670 670 872            
M06-2X     1123   673           563R          
PBEPBE                     675          
PBE1PBE         848                      
HSEh1PBE   731     851   621             627    
TPSSh         878   653     892       658    
wB97X-D     977   859   615   632     609 615 625 654  
B97D3   1017     837   657   674   645 631   654 644 628R
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 daug-cc-pVTZ
Moller Plesset perturbation MP2       642 806 918   710 640 890   634   622 610  
MP2=FULL       637 798 888   642 642 720       635    
MP3=FULL         710   544                  
MP4   2642                            
B2PLYP         589                 620    
B2PLYP=FULLultrafine         835R               612R 619R 609  
Configuration interaction CISD   799 799 650                        
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD         870                      
Coupled Cluster CCD         756                      
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 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
hartree fock HF                 548
density functional B1B95 688                
B3LYP                 603
PBEPBE                 667
Moller Plesset perturbation MP2 567   566   569 603     606
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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