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Calculated Frequencies for GaO (Gallium monoxide) 2Σ C∞v

19 07 18 15 43
InChI=1S/Ga.O INChIKey=XCZLSTLZPIRTRY-UHFFFAOYSA-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
semi-empirical PM3 940R
PM6 981
composite G2 631R
G3 638R
G3B3 714
G4 733
CBS-Q 647R

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1026R 779R 710R 642R 631R 631R 615R 634R 634R 688R 621R 623R 642R 638R 638R 608R 629R 634R 609R 628R
ROHF   772 703 630 620 620 603 617 617   606 dnf 630 624 623 594 613 619 595 613
density functional LSDA 1524   842 818 797 797 791 823 823 849   814 816 832   799 822      
BLYP 1412R 892R 749R 723R 706R 706R 693R 722R 722R 767R 720R 709R 718R 728R   692R 716R   695R 717R
B1B95 1274R 760R 760R 723R 714R 714R 704R 731R 731R 771R 731R 722R 725R 741R   706R 734R   708R 736R
B3LYP 1345R 882R 747R 711R 699R 699R 686R 716R 716R 759R 714R 703R 710R 723R 727R 686R 713R 723R 689R 714R
B3LYPultrafine   882R     699R 699R 686R 716R   759R 714R 703R 710R 723R   686R 713R   689R 714R
B3PW91 1329R 890 761 730 720 720 712 740 740R 778R 741R 729R 731 748   714R 741R   716R 744R
mPW1PW91 1297R 884R 757R 723R 715R 715R 707R 734R 734R 773R 735R 724R 726R 744R   709R 738R   711R 739R
M06-2X 1104R 904R 784R 746R 759R 759R 748R 773R 773R 810R 772R 757R 769R 775R   753R 766R   754R 767R
PBEPBE dnf 902R 771R 750R 736R 736R 727R 756R 756R 795R 756R 744R 749R 764R   729R 754R   732R 756R
PBEPBEultrafine   902R     736R 736R 727R 756R   795R 756R 744R 749R 764R   729R 754R   732R 756R
PBE1PBE 1302R 759R 759R 726R 719R 719R 710R 738R 738R 777R 739R 727R 729R 749R   713R 742R   715R 743R
HSEh1PBE 1306R 887R 756R 720R 710R 710R 701R 729R 729R 768R 729R 718R 720R 737R   702R 730R   705R 732R
TPSSh 1346R 901R 773R 748R 733R 733R 727R 751R 751R 791R 753R 743R 744R 763R 767R 728R 755R 764R 730R 757R
wB97X-D 1029R 886R 744R 706R 681R 681R 671R 712R 712R 746R 708R 704R 702R 724R 725R 674R 717R 724R 677R 718R
B97D3 dnf 861R 751R 726R 716R 716R 707R 737R 737R 777R 736R 728R 732R 746R 749R 711R 736R 747R 714R 738R
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 706R 782R 714R 707R 707R 707R 688R 705R 705R 773R 706R 618R 637R 638R 623R 585R 605R 618R 589R 604R
MP2=FULL 703R 785R 714R 650R 587R 587R 568R 620R 620R 681R 595R 622R 638R 652R 637R 585R 572R 607R 590R 558R
ROMP2 713 712 712 dnf dnf dnf dnf 751 751 826 768 621 639 645   590     594 618
MP3         730   710                          
MP4   766     725       718     639 643 664   605 636      
MP4=FULL   771     612       642       645 680   607 618      
B2PLYP 885R 870R 744R dnf 651R 651R 640R dnf dnf 702R dnf 722R 710R 745R   699R 736R   704R 742R
B2PLYP=FULL 897R 872R 744R 696R 711R 711R 702R 728R 728R 770R 732R 723R 711R 750R   700R 735R   706R 745R
B2PLYP=FULLultrafine 897R 872R 744R 696R 711R 711R 702R 728R 728R 770R 732R 723R 711R 750R   700R 735R   706R 745R
Configuration interaction CID   786 721 702 724     720     721   649 660         614 642
CISD   818 737 712 730     718     716   671 680         643 664
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   849 765 752 780 780 768 758 758 833 754 740 728 767   714 751   719 760
QCISD(T)         780     756     753 744 728 771   717 756   724 767
QCISD(T)=FULL         724   718       742   730 784 804 721 749 807 729 764
Coupled Cluster CCD   789 723 708 735 735 716 731 731 803 735 636 649 660   607 637   611 640
CCSD         773 773 759 749 749 825 743 734 725 760 770 709 746 775 716 754
CCSD=FULL         721         792 730 735 727 773 793 712 738 798 721 754
CCSD(T)         780 780 dnf 756 756 835 754 742 730 771 783 716 756 788 723 766
CCSD(T)=FULL         724           742 743 731 784 dnf 718 749 808 728 763
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ 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 621R   619R   595R 566R 635R   635R
ROHF             620   dnf
density functional LSDA             819R    
BLYP             712R   721R
B1B95             731R   736R
B3LYP 677R   673R   690R 637R 709R   716R
B3LYPultrafine             709R   716R
B3PW91             735R   743R
mPW1PW91             731R   738R
M06-2X             766R   771R
PBEPBE             751R   757R
PBEPBEultrafine             751R   757R
PBE1PBE             737R   741R
HSEh1PBE             726R   731R
TPSSh             751R   757R
wB97X-D 689R   685R   666R 608R 713R   713R
B97D3             730R   740R
Moller Plesset perturbation MP2 641R   638R   598R 560R 632R   621R
MP2=FULL             644R   625R
ROMP2             632   dnf
MP3             655    
MP3=FULL             667    
MP4             659    
MP4=FULL             673    
B2PLYP             729R   737R
B2PLYP=FULL             734R   738R
B2PLYP=FULLultrafine             734R   738R
Configuration interaction CID             654   646
CISD             674   662
Quadratic configuration interaction QCISD             755   752
QCISD(T)             761   759
QCISD(T)=FULL             773   759
Coupled Cluster CCD             653   644
CCSD             747   746
CCSD=FULL             761   747
CCSD(T)             760   758
CCSD(T)=FULL             773   758
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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