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Average Bond Length Differences by Model Chemistry

Calculated at MP4=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.001 -0.076 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.733 -0.043 1 2
C2H Ethynyl radical rC#C 1.217   1.179 -0.037 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.231 -0.034 1 2
SiC silicon monocarbide rCSi 1.722   1.691 -0.031 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.501 -0.029 1 2
BeH beryllium monohydride rBeH 1.343   1.318 -0.024 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.094 -0.023 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.455 -0.020 1 2
GeH germylidene rGeH 1.588   1.569 -0.019 1 2
LiOH lithium hydroxide rOH 0.969   0.951 -0.019 1 3
HCCl Chloromethylene rCH 1.119 ±0.036 1.101 -0.018 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.097 -0.018 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.304 -0.016 1 2
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
As4 Arsenic tetramer rAsAs 2.435   2.420 -0.015 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
CH2NH Methanimine rCH 1.103   1.089 -0.014 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.497 -0.014 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.407 -0.014 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.140 -0.013 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.435 -0.013 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.279 -0.013 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.468 -0.012 1 2
CH2 Methylene rCH 1.085   1.073 -0.012 1 2
HS+ sulfur monohydride cation rSH 1.374   1.363 -0.012 1 2
B2H6 Diborane rBH 1.320   1.308 -0.012 1 3
FO Oxygen monofluoride rFO 1.354   1.343 -0.011 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.079 -0.011 1 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.662 -0.011 1 2
BH Boron monohydride rBH 1.232   1.222 -0.010 1 2
H2Se Hydrogen selenide rSeH 1.460   1.450 -0.010 1 2
CH3CHO Acetaldehyde rCH 1.114   1.104 -0.010 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.405 -0.010 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.877 -0.010 1 2
BrO Bromine monoxide rOBr 1.718   1.708 -0.009 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.522 -0.009 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.081 -0.009 1 4
MgH magnesium monohydride rMgH 1.730   1.721 -0.009 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.517 -0.008 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.319 -0.008 1 2
CH2CO Ketene rCH 1.083   1.075 -0.007 1 4
BN boron nitride rB=N 1.325   1.318 -0.007 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.022 -0.007 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.966 -0.007 1 2
HO2 Hydroperoxy radical rOO 1.331   1.324 -0.007 1 2
HOBr Hypobromous acid rBrO 1.834   1.827 -0.007 2 3
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.465 -0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
BH3 boron trihydride rBH 1.190   1.184 -0.006 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.076 -0.006 2 5
C2H2 Acetylene rCH 1.063   1.058 -0.005 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.339 -0.005 2 3
CH3CH2SH ethanethiol rCH 1.095   1.090 -0.005 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.590 -0.005 1 2
CH3NO nitrosomethane rCH 1.094   1.089 -0.005 1 4
N3 azide radical rNN 1.181   1.176 -0.005 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.929 -0.005 1 2
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.081 -0.004 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.072 -0.004 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.732 -0.004 1 2
C3H4 cyclopropene rCH 1.088   1.084 -0.004 1 6
C5H6 Propellane rCC 1.596 ±0.005 1.593 -0.003 2 5
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
C4H8 cyclobutane rCH 1.093   1.091 -0.003 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.494 -0.003 1 2
C4H8 cyclobutane rCH 1.091   1.088 -0.003 1 6
CH3CH2SH ethanethiol rCH 1.090   1.088 -0.002 2 7
C3H3NO Oxazole rCH 1.075 ±0.001 1.073 -0.002 4 7
CH3NO nitrosomethane rCH 1.092   1.090 -0.002 1 5
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.169 -0.002 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.707 -0.002 1 3
CH3CCH propyne rCH 1.060   1.058 -0.002 3 4
CH3CH2SH ethanethiol rCH 1.092   1.090 -0.002 1 5
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.079 -0.002 1 2
SiH3Cl chlorosilane rSiH 1.475   1.474 -0.001 1 3
C3H3NO Oxazole rCH 1.073 ±0.001 1.072 -0.001 5 8
HCl+ hydrogen chloride cation rHCl 1.315   1.313 -0.001 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.695 -0.001 1 2
HS Mercapto radical rSH 1.341   1.340 -0.001 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.252 -0.001 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 2 6
PH phosphorus monohydride rPH 1.422   1.421 -0.001 1 2
C3H4 cyclopropene rCH 1.072   1.072 0.000 2 4
SiH4 Silane rSiH 1.480 ±0.000 1.480 0.000 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.000 1 2
HS- mercapto anion rSH 1.343   1.343 0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.000 1 2
OH Hydroxyl radical rOH 0.970   0.970 0.000 1 2
CH4 Methane rCH 1.087 ±0.001 1.087 0.000 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.001 1 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.370 0.001 1 5
C3H3NO Oxazole rCO 1.357 ±0.003 1.358 0.001 1 2
B2 Boron diatomic rBB 1.590   1.591 0.001 1 2
CF Fluoromethylidyne rCF 1.276   1.277 0.001 1 2
CHONH2 formamide rNH 1.001   1.002 0.001 3 6
CH3NH2 methyl amine rCH 1.093 ±0.000 1.094 0.001 1 3
LiOH lithium hydroxide rLiO 1.582   1.583 0.001 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.461 0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
HO2 Hydroperoxy radical rOH 0.971   0.972 0.002 1 3
SiH+ silicon monohydride cation rSiH 1.504   1.506 0.002 1 2
SiH Silylidyne rSiH 1.520   1.522 0.002 1 2
H2O Water rOH 0.958 ±0.000 0.960 0.002 1 2
C2H3 vinyl rCH 1.085   1.088 0.003 2 4
BF Boron monofluoride rBF 1.267 ±0.000 1.269 0.003 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.770 0.003 1 4
CHONH2 formamide rNH 1.001   1.004 0.003 3 5
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.184 0.004 1 3
SiH2F2 difluorosilane rSiH 1.462   1.465 0.004 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.921 0.004 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.656 0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
OH- hydroxide anion rOH 0.964   0.968 0.004 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.228 0.004 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.763 0.005 1 2
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
LiO lithium oxide rLiO 1.688   1.694 0.005 1 2
Li2 Lithium diatomic rLiLi 2.673   2.679 0.006 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.027 0.006 1 2
F2 Fluorine diatomic rFF 1.412   1.418 0.006 1 2
BF3 Borane, trifluoro- rBF 1.307   1.314 0.007 1 2
C2H2 Acetylene rC#C 1.203   1.210 0.008 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.744 0.008 1 2
C2H Ethynyl radical rCH 1.047   1.055 0.008 1 3
Br2 Bromine diatomic rBrBr 2.281   2.289 0.008 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.706 0.008 1 3
BO boron monoxide rB=O 1.205   1.213 0.008 1 2
NH2CONH2 Urea rNH 0.998   1.006 0.009 4 8
SeO Selenium monoxide rSeO 1.639 ±0.001 1.648 0.009 1 2
H2CS Thioformaldehyde rC=S 1.611   1.620 0.009 1 2
CH2CO Ketene rC=O 1.162   1.171 0.009 2 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.705 0.010 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.785 0.010 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.188 0.011 1 2
N2 Nitrogen diatomic rN#N 1.098   1.109 0.012 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.372 0.012 1 2
OCSe Carbonyl selenide rC=O 1.159   1.171 0.013 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.678 0.013 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.141 0.013 1 2
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.064 0.014 1 2
O2 Oxygen diatomic rO=O 1.208   1.221 0.014 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.941 0.015 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.027 0.015 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.151 0.015 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.708 0.015 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.049 0.016 1 4
NO+ nitric oxide cation rN=O 1.066   1.084 0.018 1 2
PF2 Phosphorus difluoride rPF 1.579   1.598 0.018 1 2
SF Monosulfur monofluoride rSF 1.599   1.618 0.018 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.114 0.019 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.583 0.019 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.572 0.019 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.647 0.019 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.150 0.019 1 2
AlC Aluminum carbide rC=Al 1.955   1.974 0.019 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.033 0.020 1 2
SCl sulfur monochloride rSCl 1.975   1.996 0.021 1 2
SiF silicon monofluoride rSiF 1.604   1.626 0.021 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.011 0.023 1 2
SO Sulfur monoxide rS=O 1.481   1.505 0.024 1 2
S2 Sulfur diatomic rS=S 1.889   1.914 0.024 1 2
C3O2 Carbon suboxide rC=C 1.251   1.276 0.025 1 2
O2+ diatomic oxygen cation rOO 1.116   1.142 0.025 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.523 0.026 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.613 0.028 1 3
PO Phosphorus monoxide rP=O 1.476   1.504 0.028 1 2
C2 Carbon diatomic rC=C 1.243   1.271 0.028 1 2
P2 Phosphorus diatomic rP#P 1.893   1.922 0.028 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.441 0.028 1 2
C3O2 Carbon suboxide rC=O 1.146   1.176 0.030 2 4
CFCl chlorofluoromethylene rCCl 1.714   1.746 0.032 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.641 0.034 1 2
PS phosphorus sulfide rP=S 1.900   1.937 0.037 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.466 0.042 1 2
BeO beryllium oxide rBe=O 1.331   1.378 0.047 1 2
GeO Germanium monoxide rOGe 1.625   1.680 0.055 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.541 0.074 1 2
181 molecules.