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: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at QCISD(TQ)/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon diatomic rArAr 3.758 4.146 0.388
GaP Gallium monophosphide rPGa 2.450 2.139 -0.311
GaP Gallium monophosphide rPGa 2.450 2.139 -0.311
GaP Gallium monophosphide rPGa 2.450 2.139 -0.311
GaP Gallium monophosphide rPGa 2.450 2.139 -0.311
AlP Aluminum monophosphide rAlP 2.400 2.141 -0.259
AlP Aluminum monophosphide rAlP 2.400 2.141 -0.259
AlP Aluminum monophosphide rAlP 2.400 2.141 -0.259
Ar2+ Argon diatomic cation rArAr 2.320 2.506 0.186
GaP Gallium monophosphide rPGa 2.450 2.279 -0.171
GaP Gallium monophosphide rPGa 2.450 2.279 -0.171
GaP Gallium monophosphide rPGa 2.450 2.279 -0.171
GaP Gallium monophosphide rPGa 2.450 2.279 -0.171
GaP Gallium monophosphide rPGa 2.110 2.279 0.169
GaP Gallium monophosphide rPGa 2.110 2.279 0.169
GaP Gallium monophosphide rPGa 2.110 2.279 0.169
GaP Gallium monophosphide rPGa 2.110 2.279 0.169
AlP Aluminum monophosphide rAlP 2.400 2.268 -0.132
AlP Aluminum monophosphide rAlP 2.400 2.268 -0.132
AlP Aluminum monophosphide rAlP 2.400 2.268 -0.132
AlP Aluminum monophosphide rAlP 2.400 2.268 -0.132
AlP Aluminum monophosphide rAlP 2.400 2.268 -0.132
AlP Aluminum monophosphide rAlP 2.400 2.268 -0.132
AlP Aluminum monophosphide rAlP 2.260 2.141 -0.119
AlP Aluminum monophosphide rAlP 2.260 2.141 -0.119
AlP Aluminum monophosphide rAlP 2.260 2.141 -0.119
GaP Gallium monophosphide rPGa 2.250 2.139 -0.111
GaP Gallium monophosphide rPGa 2.250 2.139 -0.111
GaP Gallium monophosphide rPGa 2.250 2.139 -0.111
GaP Gallium monophosphide rPGa 2.250 2.139 -0.111
GaP Gallium monophosphide rPGa 2.240 2.139 -0.101
GaP Gallium monophosphide rPGa 2.240 2.139 -0.101
GaP Gallium monophosphide rPGa 2.240 2.139 -0.101
GaP Gallium monophosphide rPGa 2.240 2.139 -0.101
C2 Carbon diatomic rCC 1.243 1.341 0.098
N2 Nitrogen diatomic rNN 1.213 1.119 -0.094
N2 Nitrogen diatomic rNN 1.213 1.119 -0.094
VO Vanadium monoxide rVO 1.589 1.682 0.093
FSN Thiazyl fluoride rFS 1.643 1.727 0.084
AlP Aluminum monophosphide rAlP 2.220 2.141 -0.079
AlP Aluminum monophosphide rAlP 2.220 2.141 -0.079
AlP Aluminum monophosphide rAlP 2.220 2.141 -0.079
CaS Calcium sulfide rSCa 2.318 2.395 0.078
B2 Boron diatomic rBB 1.590 1.660 0.070
SiF+ silicon monofluoride cation rFSi 1.527 1.596 0.069
Cl2 Chlorine diatomic rClCl 1.988 2.057 0.069
PO Phosphorus monoxide rPO 1.476 1.541 0.065
SiF silicon monofluoride rSiF 1.604 1.668 0.063
LiCl lithium chloride rLiCl 2.021 2.083 0.063
GaAs Gallium arsenide rGaAs 2.530 2.590 0.060
LiS Lithium monosulfide rLiS 2.150 2.209 0.059
SF Monosulfur monofluoride rSF 1.599 1.658 0.059
CFCl chlorofluoromethylene rCCl 1.714 1.773 0.059
S3 Sulfur trimer rSS 1.917 1.975 0.058
H2S2 Disulfane rSS 2.056 2.112 0.055
HCNO fulminic acid rCH 1.027 1.081 0.054
BH3CO Borane carbonyl rBC 1.534 1.586 0.052
SO2 Sulfur dioxide rSO 1.432 1.484 0.051
F2 Fluorine diatomic rFF 1.412 1.463 0.051
S2 Sulfur diatomic rSS 1.889 1.940 0.051
60 molecules.