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Average Bond Length Differences by Model Chemistry

Calculated at ROHF/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
BeCl beryllium monochloride rBeCl 1.797   1.655 -0.142 1 2
O2 Oxygen diatomic rO=O 1.208   1.152 -0.055 1 2
O2+ diatomic oxygen cation rOO 1.116   1.062 -0.055 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.586 -0.054 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.381 -0.043 1 2
CN Cyano radical rC#N 1.172   1.129 -0.043 1 2
FO Oxygen monofluoride rFO 1.354   1.313 -0.042 1 2
C2H2O2 Ethanedial rCH 1.132   1.092 -0.040 1 3
CP Carbon monophosphide rC#P 1.562   1.522 -0.040 1 2
SiC silicon monocarbide rCSi 1.722   1.682 -0.040 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.114 -0.040 1 2
N3 azide radical rNN 1.181   1.142 -0.039 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.590 -0.038 1 2
SO Sulfur monoxide rS=O 1.481   1.443 -0.038 1 2
C2H Ethynyl radical rC#C 1.217   1.179 -0.037 1 2
BN boron nitride rB=N 1.325   1.288 -0.037 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.079 -0.036 1 2
SiN Silicon nitride rSiN 1.575   1.540 -0.035 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.981 -0.034 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.080 -0.031 3 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.136 -0.030 1 2
PO Phosphorus monoxide rP=O 1.476   1.447 -0.029 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.224 -0.029 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.624 -0.028 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.470 -0.027 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.050 -0.027 1 2
HO2 Hydroperoxy radical rOO 1.331   1.305 -0.026 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.295 -0.025 1 2
HO2 Hydroperoxy radical rOH 0.971   0.946 -0.025 1 3
SF Monosulfur monofluoride rSF 1.599   1.575 -0.024 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.868 -0.024 1 2
BO boron monoxide rB=O 1.205   1.181 -0.024 1 2
NF nitrogen fluoride rNF 1.317   1.294 -0.023 1 2
HS+ sulfur monohydride cation rSH 1.374   1.352 -0.023 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.149 -0.023 1 2
CF Fluoromethylidyne rCF 1.276   1.254 -0.022 1 2
PS phosphorus sulfide rP=S 1.900   1.879 -0.021 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.715 -0.021 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.238 -0.020 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.061 -0.020 1 2
S2 Sulfur diatomic rS=S 1.889   1.869 -0.020 1 2
DO Hydroxyl-d rDO 0.970   0.950 -0.019 1 2
OH Hydroxyl radical rOH 0.970   0.950 -0.019 1 2
AlS Aluminum sulfide rAlS 2.029   2.010 -0.019 1 2
HeH+ Helium hydride cation rHHe 0.790   0.771 -0.019 1 2
NH Imidogen rNH 1.036   1.018 -0.018 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.458 -0.017 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.518 -0.017 1 2
PF2 Phosphorus difluoride rPF 1.579   1.563 -0.016 1 2
PF phosphorus monofluoride rFP 1.593   1.578 -0.015 1 2
CH2 Methylene rCH 1.085   1.070 -0.015 1 2
CH Methylidyne rCH 1.120   1.105 -0.014 1 2
GeF Germanium monofluoride rFGe 1.745   1.731 -0.014 1 2
CH3CH2SH ethanethiol rCH 1.095   1.084 -0.011 1 4
LiO lithium oxide rLiO 1.688   1.677 -0.011 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.438 -0.011 1 2
BS boron sulfide rBS 1.609   1.599 -0.011 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.072 -0.010 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.305 -0.010 1 2
CH3CH2SH ethanethiol rCH 1.090   1.080 -0.010 2 7
CH3CH2SH ethanethiol rCH 1.092   1.083 -0.009 1 5
SiF silicon monofluoride rSiF 1.604   1.596 -0.009 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.766 -0.008 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.934 -0.008 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.069 -0.008 1 3
HS Mercapto radical rSH 1.341   1.334 -0.007 1 2
C2H3 vinyl rCH 1.085   1.078 -0.007 2 4
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.075 -0.007 1 3
DS Mercapto-d rSD 1.341   1.334 -0.007 1 2
PH phosphorus monohydride rPH 1.422   1.416 -0.007 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.408 -0.006 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.584 -0.006 1 2
H2Se Hydrogen selenide rSeH 1.460   1.454 -0.006 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.072 -0.005 2 5
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.928 -0.004 1 2
HS- mercapto anion rSH 1.343   1.339 -0.004 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.082 -0.004 3 5
CH3CH2O Ethoxy radical rCH 1.085   1.083 -0.002 1 5
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.458 -0.002 1 2
SiH Silylidyne rSiH 1.520   1.518 -0.002 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.085 -0.001 1 4
BeH beryllium monohydride rBeH 1.343   1.342 -0.001 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.088 0.000 2 7
MgH magnesium monohydride rMgH 1.730   1.730 0.000 1 2
GeH germylidene rGeH 1.588   1.589 0.001 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.600 0.004 1 2
BeF Beryllium monofluoride rBeF 1.361   1.366 0.005 1 2
C3H5 Allyl radical rCH 1.069   1.076 0.007 1 2
C2H Ethynyl radical rCH 1.047   1.054 0.007 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.942 0.008 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.108 0.013 1 2
CCl carbon monochloride rCCl 1.649   1.669 0.020 1 2
AlC Aluminum carbide rC=Al 1.955   1.975 0.020 1 2
SCl sulfur monochloride rSCl 1.975   1.996 0.021 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.087 0.025 1 2
BrO Bromine monoxide rOBr 1.718   1.744 0.027 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.193 0.029 1 2
AlN Aluminum nitride rN#Al 1.786   1.826 0.039 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.656 0.045 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.050 0.048 1 2
B2 Boron diatomic rBB 1.590   1.638 0.048 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.582 0.052 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.325 0.061 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.731 0.076 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.674 0.081 1 2
AlO Aluminum monoxide rAlO 1.618   1.701 0.083 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.849 0.547 1 2
108 molecules.