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 GeF (Germanium monofluoride) 2Π C∞v

19 07 18 15 43
InChI=1S/FGe/c1-2 INChIKey=HHFCFXJTAZTLAO-UHFFFAOYSA-N


Click on an entry for details. A subscript indicates the number of imaginary frequencies.
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 AM1 845R
PM3 735R
PM6 635
composite G2 742R
G3 719R
G3B3 711
G4 696
CBS-Q 725R

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 741R 807R 785R 709R 742R 742R 714R 684R 684R 769R 692R 687R 705R 706R 708R 683R 698R 705R 682R 698R
ROHF   806 784 708 741 741 713 683 683   691 687 704 705 707 683 697 704 681 697
density functional LSDA dnf dnf dnf dnf dnf dnf dnf dnf dnf dnf   dnf dnf dnf   dnf dnf      
BLYP 690R 714R 703R 640R 676R 676R 638R 615R 615R 696R 606R 601R 643R 621R   600R 605R   600R 605R
B1B95 739R 752R 752R 681R 714R 714R 682R 657R 657R 740R 656R 650R 685R 670R   649R 658R   76821i1R 658R
B3LYP 725R 754R 738R 669R 702R 702R 666R 643R 643R 727R 637R 632R 672R 652R 648R 631R 638R 643R 630R 638R
B3LYPultrafine   754R     702R 702R 666R 643R   727R 637R 632R 672R 652R   631R 638R   630R 638R
B3PW91 720R 753 739 674 707 707 676 649 649R 733R 648R 643R 677 661   642R 649R   640R 650R
mPW1PW91 723R 762R 747R 681R 713R 713R 681R 657R 657R 740R 655R 650R 683R 670R   648R 657R   647R 658R
M06-2X 697R 797R 782R 686R 726R 726R 689R 665R 665R 751R 668R 662R 689R 680R   655R 667R   653R 668R
PBEPBE 685R 721R 711R 650R 686R 686R 652R 627R 627R 707R 621R 616R 654R 635R   616R 621R   615R 622R
PBEPBEultrafine   721R     686R 686R 652R 627R   707R 621R 616R 654R 635R   616R 621R   615R 622R
PBE1PBE 726R 748R 748R 681R 714R 714R 682R 658R 658R 740R 656R 651R 684R 671R   649R 658R   647R 658R
HSEh1PBE 722R 763R 747R 680R 713R 713R 680R 656R 656R 738R 654R 649R 683R 668R   647R 655R   646R 656R
TPSSh 722R 747R 734R 672R 705R 705R 675R 648R 648R 730R 646R 641R 675R 659R 657R 641R 648R 653R 639R 648R
wB97X-D 718R 757R 763R 693R 724R 724R 690R 661R 661R 746R 665R 654R 690R 676R 675R 656R 665R 671R 654R 666R
B97D3 688R 711R 700R 636R 673R 673R 641R 612R 612R 701R 611R 604R 639R 624R 622R 604R 612R 618R 603R 613R
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 739R 775R 771R 711R 764R 764R 713R 714R 714R 805R 714R 655R 693R 691R 678R 645R 668R 682R 643R 672R
MP2=FULL 738R 776R 772R 683R 722R 722R 680R 668R 668R 776R 662R 654R 695R 698R 685R 648R 683R 703R 647R 691R
ROMP2 738 771 771 711 764 764 713 714 714 806 714 656 693 692   646     644 673
MP3         769                              
MP3=FULL         730   696                          
MP4   751     747       698         679            
B2PLYP 710R 759R 749R 690R 729R 729R 688R 672R 672R 757R 672R 641R 678R 666R   635R 649R   634R 650R
B2PLYP=FULL 711R 759R 749R 672R 709R 709R 671R 652R 652R 743R 646R 641R 679R 668R   636R 653R   635R 656R
B2PLYP=FULLultrafine 711R 759R 749R 672R 709R 709R 671R 652R 652R 743R 646R 641R 679R 668R   636R 653R   635R 656R
Configuration interaction CID   786 776 717 767     721     736   699 706         663 693
CISD   777 769 710 763     716     733   695 704         659 691
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   762 751 697 751 751 709 704 704 803 720 652 680 690   644 673   642 677
QCISD(T)         750     699     713 649 681 686   641 666   639 669
QCISD(T)=FULL         712   676       659   679 692 684 644 679 700 643 688
Coupled Cluster CCD   783 773 715 767 767 724 719 719 817 733 666 696 700   657 683   656 686
CCSD         761 761 719 713 713 812 728 661 689 696 691 653 680 697 651 683
CCSD=FULL         721         779 673 660 691 702 697 656 692 714 656 702
CCSD(T)         754 754 713 700 700 803 719 653 685 688 682 644 669 687 642 672
CCSD(T)=FULL         715           664 651 685 695 685 647 682 703 644 691
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 602R   603R   623R 612R 702R   706R
ROHF             701   705
density functional LSDA             669R    
BLYP             617R   615R
B1B95             667R   667R
B3LYP 584R   584R   595R 589R 648R   648R
B3LYPultrafine             648R   648R
B3PW91             657R   659R
mPW1PW91             665R   667R
M06-2X             675R   682R
PBEPBE             632R   631R
PBEPBEultrafine             632R   631R
PBE1PBE             666R   668R
HSEh1PBE             664R   665R
TPSSh             656R   658R
wB97X-D 592R   592R   600R 599R 672R   671R
B97D3             620R   620R
Moller Plesset perturbation MP2 581R   585R   591R 587R 689R   677R
MP2=FULL             695R   676R
ROMP2             689   677
MP3             704    
MP3=FULL             709    
MP4             677    
MP4=FULL             684    
B2PLYP             663R   658R
B2PLYP=FULL             664R   658R
B2PLYP=FULLultrafine             664R   658R
Configuration interaction CID             703   697
CISD             701   696
Quadratic configuration interaction QCISD             688   679
QCISD(T)             684   674
QCISD(T)=FULL             690   674
Coupled Cluster CCD             698   690
CCSD             694   686
CCSD=FULL             700   686
CCSD(T)             686   677
CCSD(T)=FULL             693   679
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