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 ROHF/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
O2 Oxygen diatomic rO=O 1.208   1.163 -0.045 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.596 -0.044 1 2
C2H2O2 Ethanedial rCH 1.132   1.090 -0.042 1 3
O2+ diatomic oxygen cation rOO 1.116   1.075 -0.041 1 2
SiC silicon monocarbide rCSi 1.722   1.683 -0.039 1 2
CP Carbon monophosphide rC#P 1.562   1.525 -0.037 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.617 -0.035 1 2
CN Cyano radical rC#N 1.172   1.137 -0.034 1 2
BN boron nitride rB=N 1.325   1.291 -0.034 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.391 -0.033 1 2
HS+ sulfur monohydride cation rSH 1.374   1.341 -0.033 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.288 -0.033 1 2
SiN Silicon nitride rSiN 1.575   1.543 -0.033 1 2
N3 azide radical rNN 1.181   1.150 -0.031 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.081 -0.030 3 4
NO Nitric oxide rN=O 1.154 ±0.000 1.125 -0.029 1 2
C2H Ethynyl radical rC#C 1.217   1.187 -0.029 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.087 -0.028 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.139 -0.027 1 2
FO Oxygen monofluoride rFO 1.354   1.327 -0.027 1 2
SO Sulfur monoxide rS=O 1.481   1.457 -0.024 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.054 -0.024 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.229 -0.023 1 2
HeH+ Helium hydride cation rHHe 0.790   0.767 -0.023 1 2
HO2 Hydroperoxy radical rOH 0.971   0.949 -0.021 1 3
PO Phosphorus monoxide rP=O 1.476   1.456 -0.020 1 2
HO2 Hydroperoxy radical rOO 1.331   1.311 -0.020 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.478 -0.019 1 2
BO boron monoxide rB=O 1.205   1.186 -0.019 1 2
AlS Aluminum sulfide rAlS 2.029   2.010 -0.019 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.296 -0.019 1 2
PS phosphorus sulfide rP=S 1.900   1.883 -0.017 1 2
CH Methylidyne rCH 1.120   1.103 -0.017 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.065 -0.016 1 2
DO Hydroxyl-d rDO 0.970   0.954 -0.016 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.876 -0.016 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.917 -0.015 1 2
OH Hydroxyl radical rOH 0.970   0.954 -0.015 1 2
NH Imidogen rNH 1.036   1.021 -0.015 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.614 -0.015 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.158 -0.014 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.928 -0.014 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.244 -0.014 1 2
CH2 Methylene rCH 1.085   1.072 -0.013 1 2
S2 Sulfur diatomic rS=S 1.889   1.876 -0.013 1 2
PH phosphorus monohydride rPH 1.422   1.412 -0.011 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.072 -0.010 1 4
HF+ hydrogen fluoride cation rHF 1.014   1.005 -0.010 1 2
CH3CH2SH ethanethiol rCH 1.095   1.085 -0.010 1 4
HS Mercapto radical rSH 1.341   1.331 -0.010 1 2
DS Mercapto-d rSD 1.341   1.331 -0.009 1 2
NF nitrogen fluoride rNF 1.317   1.308 -0.009 1 2
CF Fluoromethylidyne rCF 1.276   1.268 -0.008 1 2
CH3CH2SH ethanethiol rCH 1.090   1.082 -0.008 2 7
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.527 -0.008 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.467 -0.008 1 2
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
CH3CH2SH ethanethiol rCH 1.092   1.085 -0.007 1 5
BS boron sulfide rBS 1.609   1.602 -0.007 1 2
SiH Silylidyne rSiH 1.520   1.514 -0.007 1 2
MgOH magnesium hydroxide rOH 0.940   0.934 -0.006 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.071 -0.006 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.077 -0.006 1 3
C2H3 vinyl rCH 1.085   1.080 -0.005 2 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.455 -0.005 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.525 -0.005 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.732 -0.004 1 2
HS- mercapto anion rSH 1.343   1.339 -0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.074 -0.003 2 5
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.083 -0.003 3 5
HBr+ hydrogen bromide cation rHBr 1.448   1.445 -0.003 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.085 0.000 1 5
CH3CH2O Ethoxy radical rCH 1.088   1.088 0.000 2 7
CH3CH2O Ethoxy radical rCH 1.086   1.086 0.000 1 4
BeH beryllium monohydride rBeH 1.343   1.344 0.002 1 2
SF Monosulfur monofluoride rSF 1.599   1.602 0.003 1 2
H2Se Hydrogen selenide rSeH 1.460   1.463 0.003 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.418 0.004 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.101 0.005 1 2
GeF Germanium monofluoride rFGe 1.745   1.751 0.006 1 2
LiO lithium oxide rLiO 1.688   1.694 0.006 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.781 0.006 1 2
MgH magnesium monohydride rMgH 1.730   1.736 0.006 1 2
PF2 Phosphorus difluoride rPF 1.579   1.588 0.009 1 2
C3H5 Allyl radical rCH 1.069   1.078 0.009 1 2
MgF Magnesium monofluoride rMgF 1.750   1.760 0.010 1 2
C2H Ethynyl radical rCH 1.047   1.057 0.011 1 3
GeH germylidene rGeH 1.588   1.599 0.011 1 2
SiF silicon monofluoride rSiF 1.604   1.616 0.012 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.946 0.012 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.602 0.012 1 2
BeF Beryllium monofluoride rBeF 1.361   1.373 0.012 1 2
PF phosphorus monofluoride rFP 1.593   1.605 0.013 1 2
MgOH magnesium hydroxide rMgO 1.767   1.782 0.015 1 2
BeCl beryllium monochloride rBeCl 1.797   1.815 0.018 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.620 0.024 1 2
AlC Aluminum carbide rC=Al 1.955   1.980 0.025 1 2
CCl carbon monochloride rCCl 1.649   1.676 0.027 1 2
SCl sulfur monochloride rSCl 1.975   2.003 0.028 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.090 0.029 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.193 0.029 1 2
MgCl magnesium monochloride rMgCl 2.199   2.237 0.038 1 2
B2 Boron diatomic rBB 1.590   1.637 0.047 1 2
BrO Bromine monoxide rOBr 1.718   1.766 0.048 1 2
AlN Aluminum nitride rN#Al 1.786   1.839 0.053 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.663 0.053 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.335 0.071 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.729 0.074 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.322 0.080 1 2
CuH Copper monohydride rCuH 1.463   1.560 0.098 1 2
AlO Aluminum monoxide rAlO 1.618   1.716 0.099 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.124 0.121 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.734 0.140 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.865 0.141 1 2
CaCl calcium monochloride rClCa 2.437   2.589 0.153 1 2
115 molecules.