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Geometry Comparison

SbH3 (Stibine)


distance is atom 1 () to atom 2 ()

Experimental bond length is 1.700  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.721

Calculated bond length in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G*
hartree fock HF 1.644 1.726 1.727
density functional BLYP 1.673 1.768 1.757
B1B95 1.662 1.732 1.732
B3LYP 1.662 1.750 1.742
B3LYPultrafine   1.750  
B3PW91 1.665 1.745 1.737
mPW1PW91 1.663 1.741 1.734
M06-2X 1.651 1.736 1.734
PBEPBE 1.675 1.762 1.751
PBEPBEultrafine   1.762  
PBE1PBE 1.663 1.735 1.735
HSEh1PBE 1.663 1.745 1.737
TPSSh 1.661 1.744 1.736
wB97X-D 1.661 1.739 1.734
B97D3 1.680 1.758 1.747
STO-3G 3-21G 3-21G*
Moller Plesset perturbation MP2 1.660 1.741 1.737
MP2=FULL 1.660 1.742 1.737
B2PLYP 1.659 1.744 1.738
B2PLYP=FULL 1.659 1.744 1.738
B2PLYP=FULLultrafine 1.659 1.744 1.738
Configuration interaction CID   1.752 1.745
CISD   1.754 1.746
STO-3G 3-21G 3-21G*
Quadratic configuration interaction QCISD   1.760 1.753
Coupled Cluster CCD   1.758 1.750
STO-3G 3-21G 3-21G*

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 1.696   1.692   1.698 1.697 1.700   1.697
density functional LSDA             1.715    
BLYP             1.733   1.730
B1B95             1.708   1.704
B3LYP 1.715   1.716   1.720 1.717 1.717   1.714
B3LYPultrafine             1.717   1.714
B3PW91             1.713   1.709
mPW1PW91             1.709   1.706
M06-2X             1.711   1.707
PBEPBE             1.728   1.724
PBEPBEultrafine             1.728   1.724
PBE1PBE             1.711   1.708
HSEh1PBE             1.713   1.710
TPSSh             1.713   1.710
wB97X-D 1.711   1.711   1.714 1.710 1.708   1.706
B97D3             1.725   1.722
Moller Plesset perturbation MP2 1.715   1.711   1.715 1.715 1.691   1.683
MP2=FULL             1.687   1.676
MP3             1.697    
MP3=FULL             1.693    
MP4             1.700    
MP4=FULL             1.696    
B2PLYP             1.706   1.701
B2PLYP=FULL             1.705   1.699
B2PLYP=FULLultrafine             1.705   1.699
Configuration interaction CID             1.695   1.685
CISD             1.696   1.686
Quadratic configuration interaction QCISD             1.701   1.694
QCISD(T)             1.704   1.697
QCISD(T)=FULL             1.699   1.690
Coupled Cluster CCD             1.700   1.692
CCSD             1.701   1.694
CCSD=FULL             1.697   1.688
CCSD(T)             1.704   1.697
CCSD(T)=FULL             1.699   1.690
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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