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Average Bond Length Differences by Model Chemistry

Calculated at ROHF/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuH Copper monohydride rCuH 1.463   1.355 -0.108 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.661 -0.064 1 2
C2H2O2 Ethanedial rCH 1.132   1.081 -0.051 1 3
MgOH magnesium hydroxide rMgO 1.767   1.725 -0.042 1 2
SiC silicon monocarbide rCSi 1.722   1.682 -0.040 1 2
HS+ sulfur monohydride cation rSH 1.374   1.339 -0.035 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.043 -0.035 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.288 -0.032 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.079 -0.032 3 4
SiN Silicon nitride rSiN 1.575   1.544 -0.031 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.138 -0.028 1 2
C2H Ethynyl radical rC#C 1.217   1.189 -0.028 1 2
CN Cyano radical rC#N 1.172   1.145 -0.027 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.748 -0.027 1 2
PS phosphorus sulfide rP=S 1.900   1.874 -0.026 1 2
AlS Aluminum sulfide rAlS 2.029   2.006 -0.023 1 2
S2 Sulfur diatomic rS=S 1.889   1.867 -0.023 1 2
C2H2O2 Ethanedial rCC 1.526   1.503 -0.023 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.870 -0.022 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.403 -0.021 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.912 -0.020 1 2
LiO lithium oxide rLiO 1.688   1.669 -0.020 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.141 -0.020 2 3
HCl+ hydrogen chloride cation rHCl 1.315   1.295 -0.019 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.234 -0.018 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.917 -0.018 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.068 -0.014 1 4
CH2 Methylene rCH 1.085   1.071 -0.014 1 2
N3 azide radical rNN 1.181   1.168 -0.014 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.102 -0.013 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.083 -0.013 1 2
GeF Germanium monofluoride rFGe 1.745   1.733 -0.012 1 2
PH phosphorus monohydride rPH 1.422   1.411 -0.012 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.065 -0.012 1 3
CH3CH2SH ethanethiol rCH 1.095   1.084 -0.011 1 4
HS Mercapto radical rSH 1.341   1.330 -0.010 1 2
DS Mercapto-d rSD 1.341   1.330 -0.010 1 2
CH3CH2SH ethanethiol rCH 1.090   1.081 -0.009 2 7
CH3CH2SH ethanethiol rCH 1.092   1.083 -0.009 1 5
SiH Silylidyne rSiH 1.520   1.511 -0.009 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.452 -0.008 1 2
C2H3 vinyl rCH 1.085   1.077 -0.008 2 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.935 -0.007 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.468 -0.007 1 2
BN boron nitride rB=N 1.325   1.318 -0.007 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.070 -0.007 2 5
SiF silicon monofluoride rSiF 1.604   1.598 -0.007 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.080 -0.006 3 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.077 -0.006 1 3
HeH+ Helium hydride cation rHHe 0.790   0.785 -0.005 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.444 -0.005 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.084 -0.004 2 7
BS boron sulfide rBS 1.609   1.605 -0.004 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.531 -0.004 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.150 -0.003 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.494 -0.003 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.587 -0.003 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.733 -0.003 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.084 -0.002 1 4
CH3CH2O Ethoxy radical rCH 1.085   1.083 -0.002 1 5
CH Methylidyne rCH 1.120   1.119 -0.001 1 2
PF2 Phosphorus difluoride rPF 1.579   1.578 -0.001 1 2
HS- mercapto anion rSH 1.343   1.342 -0.001 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.639 0.000 1 2
SO Sulfur monoxide rS=O 1.481   1.481 0.000 1 2
HO2 Hydroperoxy radical rOH 0.971   0.973 0.002 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.417 0.002 1 2
O2+ diatomic oxygen cation rOO 1.116   1.120 0.003 1 2
H2Se Hydrogen selenide rSeH 1.460   1.464 0.004 1 2
TeO Tellurium monoxide rO=Te 1.825   1.829 0.004 1 2
C2H Ethynyl radical rCH 1.047   1.051 0.004 1 3
SF Monosulfur monofluoride rSF 1.599   1.604 0.005 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.178 0.006 1 2
C3H5 Allyl radical rCH 1.069   1.076 0.007 1 2
NH Imidogen rNH 1.036   1.044 0.007 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.636 0.008 1 2
BO boron monoxide rB=O 1.205   1.213 0.008 1 2
BeH beryllium monohydride rBeH 1.343   1.354 0.012 1 2
MgOH magnesium hydroxide rOH 0.940   0.952 0.012 1 3
MgH magnesium monohydride rMgH 1.730   1.744 0.014 1 2
BeF Beryllium monofluoride rBeF 1.361   1.376 0.015 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.076 0.015 1 2
DO Hydroxyl-d rDO 0.970   0.985 0.015 1 2
OH Hydroxyl radical rOH 0.970   0.985 0.015 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.667 0.016 1 2
GeH germylidene rGeH 1.588   1.604 0.016 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.953 0.019 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.552 0.022 1 2
SCl sulfur monochloride rSCl 1.975   1.997 0.022 1 2
AlC Aluminum carbide rC=Al 1.955   1.978 0.023 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.680 0.024 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.043 0.028 1 2
O2 Oxygen diatomic rO=O 1.208   1.240 0.032 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.028 0.036 1 2
CF Fluoromethylidyne rCF 1.276   1.312 0.036 1 2
BeCl beryllium monochloride rBeCl 1.797   1.838 0.041 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.212 0.048 1 2
PO Phosphorus monoxide rP=O 1.476   1.532 0.056 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.314 0.056 1 2
FO Oxygen monofluoride rFO 1.354   1.413 0.059 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.141 0.061 1 2
CCl carbon monochloride rCCl 1.649   1.717 0.067 1 2
AlO Aluminum monoxide rAlO 1.618   1.692 0.074 1 2
B2 Boron diatomic rBB 1.590   1.664 0.074 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.673 0.077 1 2
HO2 Hydroperoxy radical rOO 1.331   1.420 0.089 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.357 0.093 1 2
BrO Bromine monoxide rOBr 1.718   1.812 0.094 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.353 0.110 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.726 0.116 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.712 0.119 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.176 0.174 1 2
CaCl calcium monochloride rClCa 2.437   2.630 0.193 1 2
113 molecules.