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: Comparisons > Geometry > Bonds, angles > Average bond lengths

Average Bond Length Differences by Model Chemistry

Calculated at CCSD/daug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.022 -0.055 1 2
C2H2O2 Ethanedial rCH 1.132   1.113 -0.019 1 3
HNO3 Nitric acid rNO 1.406   1.397 -0.009 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.007 -0.007 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.970 -0.003 1 2
CH3CH2CHO Propanal rCH 1.103   1.102 -0.001 1 6
CH2NH Methanimine rCH 1.103   1.103 0.000 1 3
B2H6 Diborane rBH 1.200   1.201 0.001 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.476 0.001 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.294 0.002 1 2
OCSe Carbonyl selenide rC=O 1.159   1.161 0.002 1 2
CH3CH2CHO Propanal rCH 1.115   1.117 0.002 3 10
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
CH3CH2CHO Propanal rCH 1.105   1.107 0.002 2 8
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.538 0.003 1 2
O2 Oxygen diatomic rO=O 1.208   1.210 0.003 1 2
CH3CHO Acetaldehyde rCH 1.114   1.117 0.003 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.475 0.004 1 2
C2H2O2 Ethanedial rCC 1.526   1.530 0.004 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.922 0.005 1 2
CH3CCH propyne rCH 1.096   1.102 0.006 1 5
CH2CO Ketene rCH 1.083   1.088 0.006 1 4
CH3CH2CHO Propanal rCH 1.096   1.102 0.006 1 5
H2O Water rOH 0.958 ±0.000 0.964 0.006 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.097 0.006 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.097 0.006 1 3
OH- hydroxide anion rOH 0.964   0.971 0.007 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.456 0.007 1 2
OH Hydroxyl radical rOH 0.970   0.977 0.007 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.106 0.008 2 6
B2H6 Diborane rBH 1.320   1.328 0.008 1 3
CH3CH2SH ethanethiol rCH 1.095   1.103 0.008 1 4
CH3CH2CHO Propanal rCC 1.509   1.518 0.009 2 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.534 0.009 1 3
CH3CH2CHO Propanal rCC 1.523   1.532 0.009 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.124 0.009 1 2
CH2CO Ketene rC=O 1.162   1.171 0.009 2 3
CH3CHS Thioacetaldehyde rCH 1.090   1.100 0.010 2 5
CH2CHF Ethene, fluoro- rCH 1.082   1.092 0.010 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.095 0.010 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.424 0.010 1 2
SiH3F monofluorosilane rSiH 1.476   1.486 0.010 1 3
SiH3Cl chlorosilane rSiH 1.475   1.485 0.010 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.764 0.011 1 2
CH3CH2SH ethanethiol rCH 1.092   1.103 0.011 1 5
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.355 0.011 2 3
CH3CH2SH ethanethiol rCH 1.090   1.101 0.011 2 7
C3H4 cyclopropene rCH 1.088   1.099 0.011 1 6
F2 Fluorine diatomic rFF 1.412   1.423 0.011 1 2
H2Se Hydrogen selenide rSeH 1.460   1.472 0.012 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.140 0.012 1 2
CN Cyano radical rC#N 1.172   1.184 0.013 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.102 0.013 1 4
CH3CHO Acetaldehyde rCH 1.086   1.100 0.014 2 5
C3H4 cyclopropene rCH 1.072   1.086 0.014 2 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.690 0.014 1 2
GeH germylidene rGeH 1.588   1.602 0.014 1 2
CH4 Methane rCH 1.087 ±0.001 1.101 0.014 1 2
CH3CCH propyne rCH 1.060   1.074 0.014 3 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.091 0.015 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.092 0.015 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.097 0.015 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.108 0.015 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.273 0.015 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.239 0.015 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.268 0.015 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.330 0.015 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.100 0.016 1 2
SiH2F2 difluorosilane rSiH 1.462   1.477 0.016 1 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.290 0.016 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.711 0.016 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.941 0.016 1 4
N2 Nitrogen diatomic rN#N 1.098   1.114 0.016 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.532 0.018 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.571 0.018 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.347 0.019 1 3
CH Methylidyne rCH 1.120   1.139 0.019 1 2
H2 Hydrogen diatomic rHH 0.741   0.761 0.019 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.953 0.019 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.667 0.020 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.627 0.020 1 2
H2CS Thioformaldehyde rC=S 1.611   1.631 0.020 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.372 0.021 1 4
PH phosphorus monohydride rPH 1.422   1.444 0.021 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.796 0.021 1 2
SiH Silylidyne rSiH 1.520   1.542 0.021 1 2
GeO Germanium monoxide rOGe 1.625   1.646 0.022 1 2
C3O2 Carbon suboxide rC=O 1.146   1.168 0.022 2 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.789 0.022 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.731 0.022 1 3
PN Phosphorus mononitride rP#N 1.491   1.514 0.023 1 2
CF Fluoromethylidyne rCF 1.276   1.299 0.023 1 2
MgH magnesium monohydride rMgH 1.730   1.753 0.024 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.665 0.025 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.194 0.028 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.788 0.029 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.761 0.031 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.768 0.032 1 2
As4 Arsenic tetramer rAsAs 2.435   2.467 0.032 1 2
GeF Germanium monofluoride rFGe 1.745   1.778 0.033 1 2
PS phosphorus sulfide rP=S 1.900   1.933 0.033 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.732 0.035 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.631 0.035 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.965 0.036 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.193 0.036 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.601 0.037 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.461 0.037 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.615 0.038 1 5
BF Boron monofluoride rBF 1.267 ±0.000 1.305 0.039 1 2
C3O2 Carbon suboxide rC=C 1.251   1.290 0.039 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.550 0.041 1 2
S2 Sulfur diatomic rS=S 1.889   1.933 0.044 1 2
SSO Disulfur monoxide rS=S 1.884   1.929 0.045 2 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.691 0.045 1 2
BrO Bromine monoxide rOBr 1.718   1.762 0.045 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.699 0.045 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.580 0.046 1 2
SO Sulfur monoxide rS=O 1.481   1.527 0.046 1 2
SSO Disulfur monoxide rS=O 1.456   1.503 0.047 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.143 0.048 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.597 0.052 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.104 0.053 1 2
SF Monosulfur monofluoride rSF 1.599   1.653 0.054 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.946 0.054 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.075 0.055 1 2
SiH3F monofluorosilane rSiF 1.595   1.651 0.057 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.221 0.057 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.194 0.058 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.913 0.058 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.650 0.060 1 2
Br2 Bromine diatomic rBrBr 2.281   2.341 0.060 1 2
PF2 Phosphorus difluoride rPF 1.579   1.640 0.061 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.235 0.064 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.052 0.064 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.417 0.065 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.596 0.066 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.127 0.066 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.134 0.067 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.372 0.077 1 2
NaLi lithium sodium rLiNa 2.889   2.968 0.079 1 2
140 molecules.