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Geometry Comparison

NH3BF3 (Amminetrifluoroboron)


distance is atom 1 (N) to atom 2 (B)

Experimental bond length is 1.673  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.730
PM3 1.675
PM6 1.672
composite G2 1.705
G3 1.705
G3B3 1.721
G4 1.718
CBS-Q 1.707

Calculated bond length in Å
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-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 1.905 1.683 1.683 1.652 1.693 1.690 1.671 1.685 1.682 1.702   1.687 1.671 1.691 1.653 1.687 1.687
density functional LSDA 1.982 1.647 1.647 1.631 1.661 1.659 1.641 1.648 1.648 1.660   1.646 1.644 1.647 1.621 1.641  
BLYP 2.205 1.716 1.716 1.696 1.744 1.742 1.709 1.733 1.733 1.752   1.723 1.720 1.729 1.684 1.717  
B1B95 2.019 1.673 1.673 1.652 1.692 1.692 1.668 1.678 1.678 1.695   1.677 1.671 1.680 dnf 1.674  
B3LYP 2.089 1.692 1.692 1.669 1.712 1.709 1.683 1.700 1.700 1.717   1.695 1.689 1.699 1.661 1.691  
B3LYPultrafine   1.692     1.712 1.709 1.683 1.700       1.695 1.689 1.699 1.661 1.691  
B3PW91 2.047 1.683 1.683 1.661 1.700 1.698 1.675 1.687 1.687 1.704   1.685 1.679 1.688 1.654 1.682  
mPW1PW91 2.015 1.676 1.676 1.654 1.692 1.689 1.668 1.679 1.679 1.695   1.678 1.671 1.681 1.648 1.675  
M06-2X 1.944 1.669 1.669 1.651 1.695 1.693 1.674 1.681 1.681 1.696 1.677 1.677 1.673 1.680 1.653 1.675  
PBEPBE 2.123 1.694 1.694 1.675 1.716 1.714 1.687 1.701 1.702 1.719   1.697 1.694 1.701 1.665 1.693  
PBEPBEultrafine   1.694     1.716 1.714 1.687 1.701       1.697 1.694 1.701 1.665 1.693  
PBE1PBE 2.007 1.673 1.673 1.652 1.689 1.689 1.665 1.676 1.676 1.691   1.675 1.668 1.678 1.645 1.672  
HSEh1PBE 2.014 1.675 1.675 1.653 1.691 1.689 1.667 1.678 1.678 1.694   1.677 1.670 1.681 1.647 1.674  
TPSSh 2.095 1.692 1.692 1.669 1.707 1.704 1.680 1.694 1.693 1.709   1.690 1.687 1.693 1.661 1.686  
wB97X-D 2.027 1.682 1.682 1.656 1.696 1.694 1.670 1.682 1.682 1.701   1.682 1.675 1.686 1.651 1.680  
B97D3 2.161 1.717 1.717 1.695 1.746 1.744 1.711 1.729 1.729 1.754 1.718 1.725 1.720 1.731 1.688 1.721 1.722
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-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.999 1.703 1.703 1.679 1.680 1.683 1.661 1.679 1.685 1.687   1.680 1.684 1.680 1.654 1.670  
MP2=FULL 1.997 1.702 1.702 1.678 1.678 1.680 1.659 1.676 1.681 1.681   1.678 1.681 1.671 1.650 1.662  
MP3         1.674   1.659         1.677 1.678 1.677      
MP3=FULL   1.693 1.693 1.668 1.672 1.674 1.657 1.670 1.676 1.678   1.676 1.676 1.668 1.651 1.661  
MP4   1.703     1.680       1.687     1.682 1.686 1.682 1.656 1.671  
MP4=FULL   1.702     1.678       1.683       1.683 1.672 1.653 1.662  
B2PLYP 2.045 1.691 1.691 1.668 1.696 1.695 1.671 1.689 1.690 1.703   1.685 1.682 1.689 1.655 1.680  
B2PLYP=FULL 2.044 1.691 1.691 1.668 1.695 1.694 1.670 1.687 1.689 1.701   1.685 1.681 1.686 1.654 1.678  
B2PLYP=FULLultrafine 2.044 1.691 1.691 1.668 1.695 1.694 1.670 1.687 1.689 1.701   1.685 1.681 1.686 1.654 1.678  
Configuration interaction CID   1.689 1.689 1.662 1.672     1.669                  
CISD   1.690 1.690 1.663 1.672     1.670                  
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-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.698 1.698 1.674 1.678 1.680 1.660 1.678 1.683 1.687   1.679 1.681 1.679 1.654 1.670  
QCISD(T)         1.679     1.680       1.682 1.684 1.682 1.657 1.673  
QCISD(T)=FULL         1.677   1.660           1.681 1.672 1.654 1.665  
Coupled Cluster CCD   1.695 1.695 1.671 1.676 1.678 1.659 1.675 1.681 1.685   1.678 1.679 1.677 1.654 1.669  
CCSD         1.677         1.686   1.679 1.680 1.678 1.654 1.670  
CCSD=FULL         1.675         1.680   1.677 1.678 1.669 1.651 1.662  
CCSD(T)         1.679 1.681 1.662 1.680 1.686 1.688   1.682 1.684 1.682 1.657 1.673  
CCSD(T)=FULL         1.677             1.680 1.681 1.672 1.654 dnf  
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-pVDZ aug-cc-pVTZ daug-cc-pVTZ

Calculated bond length in Å
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 1.647 1.695 1.642 1.686 1.636 1.636     1.704
density functional B3LYP 1.671 1.717 1.662 1.708 1.650 1.651     1.719
PBEPBE                 1.724
wB97X-D 1.657 1.698 1.648 1.687 1.642 1.643      
Moller Plesset perturbation MP2 1.677 1.686 1.663 1.673 1.666 1.666     1.707
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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