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Calculated Frequencies for AlF (Aluminum monofluoride) 1Σ+ C∞v

19 07 18 15 43
InChI=1S/Al.FH/h;1H/q+1;/p-1 INChIKey=APURLPHDHPNUFL-UHFFFAOYSA-M


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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 AM1 1117
PM6 930
composite G2 864
G3 864
G3B3 823
G3MP2 864R
G4 826
CBS-Q 852
molecular mechanics DREIDING 860

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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 981R 884R 941R 786R 864R 864R 813R 833R 833R 866R 818R 807R 808R 824R 842R 797R 822R 838R 830 828R 806 828 795R 823R
density functional LSDA 931 818 899 749 827 827 764 797 797 836     789 778   738       775        
BLYP 902R 791R 865R 720R 795R 795R 722R 759R 759R 802R 726R 719R 759R 740R   698R 725R     728     698R 727R
B1B95 940R 888R 888R 757R 831R 831R 772R 802R 802R 832R 772R 767R 793R 786R   749R 778R     780     747R 780R
B3LYP 932R 826R 897R 747R 823R 823R 754R 788R 788R 828R 758R 750R 781R 770R 778R 732R 758R 771R 775 763 779   730R 760R
B3LYPultrafine   826R     823R 823R 754R 788R   828R 758R 750R 781R 770R   732R 758R     763     730R 760R
B3PW91 931R 822 892 745 822 822 761 790 790R 825R 764R 756R 779 774   737R 765R     769     736R 766R
mPW1PW91 939R 831R 901R 752R 830R 830R 768R 798R 798R 832R 771R 764R 785R 781R   745R 773R     778     743R 774R
M06-2X 953R 859R 929R 772R 847R 847R 789R 814R 814R 852R 793R 780R 797R 800R   766R 794R     799     763R 795R
PBEPBE 906R 793R 867R 721R 800R 800R 731R 766R 766R 804R 735R 729R 761R 748R   707R 735R   753 739     706R 737R
PBEPBEultrafine   793R     800R 800R 731R 766R   804R 735R 729R 761R 748R   707R 735R     739     706R 737R
PBE1PBE 940R 902R 902R 753R 830R 830R 768R 799R 799R 832R 771R 765R 786R 782R   745R 773R     778     743R 774R
HSEh1PBE 939R 830R 899R 752R 829R 829R 767R 797R 797R 831R 770R 763R 786R 780R   744R 772R     776     742R 773R
TPSSh 929R 819R 889R 741R 821R 821R 759R 788R 788R 822R 760R 754R 777R 771R 783R 735R 762R 777R   767     733R 764R
wB97X-D 953R 840R 910R 753R 833R 833R 771R 811R 811R 836R 781R 776R 782R 783R 798R 745R 768R 792R   781     742R 770R
B97D3 894R 783R 851R 719R 787R 787R 731R 758R 758R 791R 727R 726R 758R 743R 750R 710R 734R 744R   734     709R 736R
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 979R 856R 931R 759R 840R 840R 764R 818R 818R 841R 768R 769R 792R 788R 794R 742R 769R 785R 790 773R 790 790 738R 770R
MP2=FULL 980R 856R 932R 758R 839R 839R 767R 819R 819R 845R 769R 767R 794R 787R 830R 741R 777R 831R 790 773R 788 789 740R 790R
MP3         851   851                         803        
MP3=FULL         849   791                         803        
MP4         829     809           781           764        
MP4=FULL                                       764        
B2PLYP 950R 837R 911R 752R 831R 831R 759R 800R 800R 834R 763R 759R 785R 779R   737R 764R     768R     735R 765R
B2PLYP=FULL 950R 838R 911R 752R 830R 830R 760R 801R 801R 835R 764R 759R 786R 778R   737R 767R     768R     735R 770R
B2PLYP=FULLultrafine 950R 838R 911R 752R 830R 830R 760R 801R 801R 835R 764R 759R 786R 779R   737R 767R     768R     735R 770R
Configuration interaction CID   864 936 764 851     830     794   801 809           803     765 799
CISD   857 930 760 848     826     790   797 806           799     760 795
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   845 921 748 836 836 770 817 817 842 777 775 788 795   748 781   799 785     745 782
QCISD(T)         836     814     774 771 786 787   745 774     778     741 775
QCISD(T)=FULL         835   772       774   788 790 837 744 782 838   779     742 795
Coupled Cluster CCD   860 935 760 846 846 781 826 825 852 787 784 799 803   760 790     795 797 807 758 791
CCSD         842 842 777 821 820 848 783 780 794 799 812 756 787 805   791     753 787
CCSD=FULL         841         852 786 778 795 800 848 754 795 850   792     754 808
CCSD(T)   843     837 837 769 816 817 842 773 774 788 792 802 747 777 794 795 781 787 796 744 777
CCSD(T)=FULL         836           776 772 790 793 839 746 784 840   781 785 795 745 796
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ 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 708R 784R 697R 783R 742R 758R     834R
density functional BLYP                 738R
B1B95 688 760             783R
B3LYP 688R 760R 671R 747R 707R 723R     771R
B3LYPultrafine                 771R
B3PW91                 776R
mPW1PW91                 785R
M06-2X                 806R
PBEPBE                 748R
PBEPBEultrafine                 748R
PBE1PBE                 785R
HSEh1PBE                 783R
TPSSh                 774R
wB97X-D 694R 767R 677R 755R 716R 737R     794R
B97D3                 739R
Moller Plesset perturbation MP2 681R 748R 666R 746R 705R 724R     789R
MP2=FULL                 788R
B2PLYP                 780R
B2PLYP=FULL                 780R
B2PLYP=FULLultrafine                 780R
Configuration interaction CID                 815
CISD                 812
Quadratic configuration interaction QCISD                 800
QCISD(T)                 794
QCISD(T)=FULL                 794
Coupled Cluster CCD                 809
CCSD                 805
CCSD=FULL                 805
CCSD(T)                 797
CCSD(T)=FULL                 797
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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