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Average Bond Length Differences by Model Chemistry

Calculated at MP4/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C2H Ethynyl radical rC#C 1.217   1.183 -0.034 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.097 -0.020 1 5
SiC silicon monocarbide rCSi 1.722   1.702 -0.020 1 2
LiOH lithium hydroxide rOH 0.969   0.954 -0.015 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.101 -0.015 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
CuH Copper monohydride rCuH 1.463   1.449 -0.014 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.307 -0.013 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.462 -0.013 1 2
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.282 -0.010 1 2
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.472 -0.008 1 2
FO Oxygen monofluoride rFO 1.354   1.346 -0.008 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.111 -0.008 1 3
GeH germylidene rGeH 1.588   1.581 -0.007 1 2
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
HS+ sulfur monohydride cation rSH 1.374   1.368 -0.007 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.415 -0.006 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.084 -0.006 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.005 1 2
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.443 -0.005 1 2
CH3CHO Acetaldehyde rCH 1.114   1.109 -0.005 1 4
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
HOCl hypochlorous acid rOH 0.973 ±0.002 0.969 -0.004 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.507 -0.004 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 4
CH2CO Ketene rCH 1.083   1.079 -0.003 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
H2Se Hydrogen selenide rSeH 1.460   1.457 -0.003 1 2
CH3CH2SH ethanethiol rCH 1.095   1.092 -0.003 1 4
CH3NO nitrosomethane rCH 1.094   1.092 -0.002 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.412 -0.002 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.671 -0.002 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.529 -0.002 1 2
HO2 Hydroperoxy radical rOO 1.331   1.329 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.091 -0.002 4 8
BrO Bromine monoxide rOBr 1.718   1.716 -0.002 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.079 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.093 -0.001 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.081 -0.001 2 5
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.343 -0.001 2 3
C5H6 Propellane rCC 1.525 ±0.002 1.524 -0.001 1 2
C4H8 cyclobutane rCH 1.093   1.093 0.000 1 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.085 0.000 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.471 0.000 1 2
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
H2 Hydrogen diatomic rHH 0.741   0.742 0.000 1 2
BN boron nitride rB=N 1.325   1.325 0.000 1 2
N3 azide radical rNN 1.181   1.181 0.000 1 2
CH3NO nitrosomethane rCH 1.092   1.093 0.001 1 5
CH3CH2SH ethanethiol rCH 1.092   1.093 0.001 1 5
BH3 boron trihydride rBH 1.190   1.191 0.001 1 2
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
CH3CH2SH ethanethiol rCH 1.090   1.091 0.001 2 7
BH Boron monohydride rBH 1.232   1.234 0.002 1 2
SiH3Cl chlorosilane rSiH 1.475   1.477 0.002 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.482 0.002 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.077 0.002 4 7
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.095 0.003 1 3
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
HOBr Hypobromous acid rBrO 1.834   1.837 0.003 2 3
C3H3NO Oxazole rCH 1.073 ±0.001 1.076 0.003 5 8
HCl+ hydrogen chloride cation rHCl 1.315   1.317 0.003 1 2
BeH beryllium monohydride rBeH 1.343   1.346 0.003 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.256 0.003 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 2 6
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.928 0.003 1 4
OH Hydroxyl radical rOH 0.970   0.973 0.003 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.533 0.003 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.004 1 3
CHONH2 formamide rNH 1.001   1.005 0.004 3 6
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.278 0.004 1 2
HS Mercapto radical rSH 1.341   1.345 0.004 1 2
HO2 Hydroperoxy radical rOH 0.971   0.975 0.004 1 3
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
HS- mercapto anion rSH 1.343   1.348 0.005 1 2
H2O Water rOH 0.958 ±0.000 0.963 0.005 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.939 0.005 1 2
PH phosphorus monohydride rPH 1.422   1.427 0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.093 0.005 4 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.923 0.006 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.363 0.006 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.332 0.006 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.715 0.006 1 3
CHONH2 formamide rNH 1.001   1.007 0.006 3 5
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
C3H3NO Oxazole rCO 1.370 ±0.002 1.376 0.006 1 5
SiH+ silicon monohydride cation rSiH 1.504   1.511 0.006 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.467 0.007 1 2
SiH Silylidyne rSiH 1.520   1.528 0.007 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.704 0.008 1 2
SiH2F2 difluorosilane rSiH 1.462   1.469 0.008 1 4
ScH Scandium monohydride rScH 1.775 ±0.000 1.783 0.008 1 2
OH- hydroxide anion rOH 0.964   0.972 0.008 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.273 0.008 1 2
HOBr Hypobromous acid rOH 0.961   0.969 0.008 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.189 0.009 1 3
As4 Arsenic tetramer rAsAs 2.435   2.444 0.009 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.605 0.009 2 5
CF Fluoromethylidyne rCF 1.276   1.285 0.009 1 2
MgH magnesium monohydride rMgH 1.730   1.739 0.009 1 2
F2 Fluorine diatomic rFF 1.412   1.422 0.010 1 2
C3H6 Cyclopropane rCC 1.501   1.511 0.010 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.235 0.010 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.278 0.011 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.663 0.011 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.778 0.011 1 4
NH2CONH2 Urea rNH 0.998   1.009 0.011 4 8
C2H2 Acetylene rC#C 1.203   1.214 0.011 1 2
BF3 Borane, trifluoro- rBF 1.307   1.319 0.012 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.771 0.012 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.790 0.013 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.608 0.013 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.711 0.014 1 3
H2CS Thioformaldehyde rC=S 1.611   1.625 0.014 1 2
CH2CO Ketene rC=O 1.162   1.176 0.014 2 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.789 0.015 1 2
BO boron monoxide rB=O 1.205   1.219 0.015 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.655 0.016 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
N2 Nitrogen diatomic rN#N 1.098   1.114 0.016 1 2
B2 Boron diatomic rBB 1.590   1.606 0.016 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.753 0.017 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.194 0.017 1 2
C3H5 Allyl radical rCH 1.069   1.087 0.018 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.684 0.018 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.754 0.018 1 2
OCSe Carbonyl selenide rC=O 1.159   1.177 0.018 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.147 0.018 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.714 0.019 1 3
Br2 Bromine diatomic rBrBr 2.281   2.300 0.019 1 2
O2 Oxygen diatomic rO=O 1.208   1.227 0.019 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.072 0.021 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.158 0.022 1 2
NO+ nitric oxide cation rN=O 1.066   1.089 0.023 1 2
SF Monosulfur monofluoride rSF 1.599   1.623 0.023 1 2
LiOH lithium hydroxide rLiO 1.582   1.605 0.023 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.652 0.023 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.057 0.024 1 4
PF2 Phosphorus difluoride rPF 1.579   1.603 0.024 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.717 0.025 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.579 0.026 1 2
LiO lithium oxide rLiO 1.688   1.714 0.026 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.039 0.027 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.122 0.027 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.198 0.027 1 2
SiF silicon monofluoride rSiF 1.604   1.632 0.028 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.049 0.028 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.041 0.028 1 2
SCl sulfur monochloride rSCl 1.975   2.004 0.029 1 2
SO Sulfur monoxide rS=O 1.481   1.510 0.029 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.018 0.030 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.527 0.030 1 2
PO Phosphorus monoxide rP=O 1.476   1.507 0.031 1 2
C3O2 Carbon suboxide rC=C 1.251   1.282 0.031 1 2
S2 Sulfur diatomic rS=S 1.889   1.920 0.031 1 2
O2+ diatomic oxygen cation rOO 1.116   1.148 0.031 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.161 0.031 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.445 0.032 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.597 0.033 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.619 0.033 1 3
AlC Aluminum carbide rC=Al 1.955   1.989 0.034 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.465 0.034 1 2
C2 Carbon diatomic rC=C 1.243   1.278 0.035 1 2
C3O2 Carbon suboxide rC=O 1.146   1.181 0.035 2 4
P2 Phosphorus diatomic rP#P 1.893   1.929 0.036 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.924 0.037 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.755 0.041 1 3
PS phosphorus sulfide rP=S 1.900   1.941 0.041 1 2
Li2 Lithium diatomic rLiLi 2.673   2.718 0.045 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.472 0.048 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.127 0.049 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.413 0.052 1 2
GeO Germanium monoxide rOGe 1.625   1.688 0.064 1 2
BeO beryllium oxide rBe=O 1.331   1.397 0.066 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 2.006 0.080 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.549 0.082 1 2
186 molecules.