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Calculated Frequencies for ZnO (zinc monoxide) 1Σ C∞v

19 07 18 15 43
InChI=1S/O.Zn INChIKey=XLOMVQKBTHCTTD-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 592

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 1194 763 763 564 673 673 640 406 406 708   572   644 664 665
density functional LSDA   1041 1041 857 898 898 815 688 688              
BLYP 981 969 969 782 822 822 729 566 566 846            
B1B95     958 788 836 836 761 586 586 857            
B3LYP 1627 961 961 775 822 822 740 563 563 844   716   755 748  
B3LYPultrafine         822                 749 741  
B3PW91 1627 959 959 791 838 838 764 596 596 860            
mPW1PW91 1607 955 955 790 839 839 767 596 596 861            
M06-2X     921   808           735R          
PBEPBE 983 974 974 801 843 843 758 610 610 866            
PBE1PBE         841                      
HSEh1PBE   958     839   765             776    
TPSSh         844   768     866       779    
wB97X-D     965   862   764   562     762 764 788 782  
B97D3   916     815   737   586   736 714   745 738 739R
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 824 1073 1073 953 1001 1001 921 714 715 1020   904   950 917  
MP2=FULL 823 1070 1070 946 989 989 921 716 716 1020       949    
MP3=FULL         747   696                  
MP4   1122     1080                      
B2PLYP         855                 807    
B2PLYP=FULLultrafine         852R               806R 805R 789  
Configuration interaction CID   903 903 761 829     614 614              
CISD   888 888 742 819     602 602              
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   747 747 669 733 733 706 582 582 771            
QCISD(T)         740                      
Coupled Cluster CCD   899 899 777 816 816 762 669 669 844       777 767  
CCSD         739                 713 708  
CCSD(T)         759         801       734 726  
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 555   558   528 556     636
density functional B3LYP 718   716   700 728     737
PBEPBE                 754
Moller Plesset perturbation MP2 916   921   919 926     932
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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