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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
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.703 -0.071 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
GeF Germanium monofluoride rFGe 1.745   1.703 -0.042 1 2
MgOH magnesium hydroxide rMgO 1.767   1.727 -0.040 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.080 -0.031 3 4
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
C2H2O2 Ethanedial rCC 1.526   1.503 -0.023 1 2
MgF Magnesium monofluoride rMgF 1.750   1.729 -0.021 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
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.234 -0.018 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.719 -0.017 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
CH3CH2SH ethanethiol rCH 1.090   1.078 -0.012 2 7
C2H2+ acetylene cation rCH 1.077 ±0.005 1.065 -0.012 1 3
BN boron nitride rB=N 1.325   1.314 -0.011 1 2
CH3CH2SH ethanethiol rCH 1.095   1.084 -0.011 1 4
DS Mercapto-d rSD 1.341   1.330 -0.010 1 2
CH3CH2SH ethanethiol rCH 1.092   1.083 -0.009 1 5
C2H3 vinyl rCH 1.085   1.077 -0.008 2 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.075 -0.007 1 3
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.079 -0.007 3 5
CH2CHF Ethene, fluoro- rCH 1.077   1.070 -0.007 2 5
HeH+ Helium hydride cation rHHe 0.790   0.785 -0.005 1 2
HS+ sulfur monohydride cation rSH 1.374   1.370 -0.005 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.084 -0.004 2 7
NO Nitric oxide rN=O 1.154 ±0.000 1.150 -0.003 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.318 -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
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.170 -0.002 1 2
CH Methylidyne rCH 1.120   1.119 -0.001 1 2
HO2 Hydroperoxy radical rOH 0.971   0.973 0.002 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.537 0.003 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.478 0.003 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.463 0.003 1 2
O2+ diatomic oxygen cation rOO 1.116   1.120 0.003 1 2
CP Carbon monophosphide rC#P 1.562   1.566 0.004 1 2
C2H Ethynyl radical rCH 1.047   1.051 0.004 1 3
C3H5 Allyl radical rCH 1.069   1.076 0.007 1 2
NH Imidogen rNH 1.036   1.044 0.007 1 2
BO boron monoxide rB=O 1.205   1.213 0.008 1 2
MgOH magnesium hydroxide rOH 0.940   0.949 0.009 1 3
H2Se Hydrogen selenide rSeH 1.460   1.471 0.011 1 2
BeH beryllium monohydride rBeH 1.343   1.354 0.012 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.461 0.013 1 2
SiC silicon monocarbide rCSi 1.722   1.735 0.013 1 2
SiN Silicon nitride rSiN 1.575   1.589 0.014 1 2
BeF Beryllium monofluoride rBeF 1.361   1.376 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
HCl+ hydrogen chloride cation rHCl 1.315   1.331 0.017 1 2
HS Mercapto radical rSH 1.341   1.358 0.017 1 2
PH phosphorus monohydride rPH 1.422   1.440 0.018 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.432 0.018 1 2
GeH germylidene rGeH 1.588   1.606 0.018 1 2
BS boron sulfide rBS 1.609   1.629 0.020 1 2
MgH magnesium monohydride rMgH 1.730   1.750 0.020 1 2
SiH Silylidyne rSiH 1.520   1.541 0.021 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.661 0.022 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.960 0.025 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.043 0.028 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.684 0.028 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.961 0.029 1 2
HS- mercapto anion rSH 1.343   1.373 0.030 1 2
O2 Oxygen diatomic rO=O 1.208   1.237 0.030 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.625 0.035 1 2
SiF silicon monofluoride rSiF 1.604   1.641 0.036 1 2
CF Fluoromethylidyne rCF 1.276   1.312 0.036 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.980 0.038 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.691 0.039 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.032 0.040 1 2
PF2 Phosphorus difluoride rPF 1.579   1.630 0.051 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.314 0.056 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.135 0.057 1 2
TeO Tellurium monoxide rO=Te 1.825   1.883 0.058 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
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.689 0.061 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.488 0.064 1 2
SF Monosulfur monofluoride rSF 1.599   1.664 0.064 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.999 0.065 1 2
BeCl beryllium monochloride rBeCl 1.797   1.863 0.065 1 2
AlS Aluminum sulfide rAlS 2.029   2.101 0.072 1 2
AlC Aluminum carbide rC=Al 1.955   2.027 0.072 1 2
AlN Aluminum nitride rN#Al 1.786   1.858 0.072 1 2
B2 Boron diatomic rBB 1.590   1.664 0.074 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.574 0.077 1 2
SO Sulfur monoxide rS=O 1.481   1.569 0.088 1 2
HO2 Hydroperoxy radical rOO 1.331   1.420 0.089 1 2
PS phosphorus sulfide rP=S 1.900   1.996 0.096 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.263 0.097 1 2
AlO Aluminum monoxide rAlO 1.618   1.719 0.102 1 2
MgCl magnesium monochloride rMgCl 2.199   2.302 0.103 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.361 0.118 1 2
BrO Bromine monoxide rOBr 1.718   1.838 0.121 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.294 0.130 1 2
S2 Sulfur diatomic rS=S 1.889   2.021 0.132 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.230 0.135 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.666 0.136 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.403 0.138 1 2
IO Iodine monoxide rIO 1.868 ±0.004 2.013 0.145 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.748 0.152 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.167 0.164 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.242 0.181 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.094 0.203 1 2
CCl carbon monochloride rCCl 1.649   1.856 0.207 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.826 0.216 1 2
SCl sulfur monochloride rSCl 1.975   2.217 0.242 1 2
CaCl calcium monochloride rClCa 2.437   2.683 0.246 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.852 0.258 1 2
117 molecules.