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Average Bond Length Differences by Model Chemistry

Calculated at CCSD/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
As4 Arsenic tetramer rAsAs 2.435   2.406 -0.029 1 2
HOBr Hypobromous acid rBrO 1.834   1.810 -0.024 2 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.511 -0.024 1 2
LiOH lithium hydroxide rOH 0.969   0.946 -0.023 1 3
F2 Fluorine diatomic rFF 1.412   1.390 -0.022 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.575 -0.021 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.587 -0.020 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.456 -0.019 1 2
GeH germylidene rGeH 1.588   1.570 -0.018 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.998 -0.016 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.016 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.624 -0.016 1 2
HeH+ Helium hydride cation rHHe 0.790   0.775 -0.015 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.744 -0.015 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.637 -0.014 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.152 -0.014 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.739 -0.014 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.143 -0.014 1 2
OCSe Carbonyl selenide rC=O 1.159   1.145 -0.013 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.684 -0.013 1 3
C2H Ethynyl radical rC#C 1.217   1.203 -0.013 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.106 -0.013 1 3
FO Oxygen monofluoride rFO 1.354   1.341 -0.013 1 2
GeO Germanium monoxide rOGe 1.625   1.612 -0.012 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.961 -0.012 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.280 -0.012 1 2
GeF Germanium monofluoride rFGe 1.745   1.733 -0.012 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.066 -0.012 1 2
O2+ diatomic oxygen cation rOO 1.116   1.105 -0.011 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.914 -0.011 1 4
HS+ sulfur monohydride cation rSH 1.374   1.363 -0.011 1 2
O2 Oxygen diatomic rO=O 1.208   1.197 -0.011 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.725 -0.011 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.143 -0.010 1 2
HO2 Hydroperoxy radical rOO 1.331   1.320 -0.010 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.764 -0.010 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.666 -0.010 1 2
N3 azide radical rNN 1.181   1.171 -0.010 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.925 -0.009 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.081 -0.009 1 3
PS phosphorus sulfide rP=S 1.900   1.891 -0.009 1 2
NO+ nitric oxide cation rN=O 1.066   1.057 -0.009 1 2
CH2 Methylene rCH 1.085   1.076 -0.009 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.020 -0.009 1 2
CN Cyano radical rC#N 1.172   1.163 -0.009 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.657 -0.008 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.082 -0.008 1 3
H2Se Hydrogen selenide rSeH 1.460   1.452 -0.008 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.440 -0.008 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.517 -0.008 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.082 -0.008 1 4
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.723 -0.008 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.005 -0.007 1 2
BeO beryllium oxide rBe=O 1.331   1.324 -0.007 1 2
CH2CO Ketene rCH 1.083   1.075 -0.007 1 4
BrO Bromine monoxide rOBr 1.718   1.711 -0.007 1 2
BN boron nitride rB=N 1.325   1.318 -0.007 1 2
SiC silicon monocarbide rCSi 1.722   1.715 -0.007 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.414 -0.007 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.109 -0.007 1 2
CF Fluoromethylidyne rCF 1.276   1.270 -0.007 1 2
Br2 Bromine diatomic rBrBr 2.281   2.275 -0.006 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.409 -0.006 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.689 -0.006 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.547 -0.006 1 2
CH2CO Ketene rC=O 1.162   1.156 -0.006 2 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.492 -0.005 1 2
PN Phosphorus mononitride rP#N 1.491   1.486 -0.005 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.339 -0.005 2 3
SO+ sulfur monoxide cation rO=S 1.424   1.420 -0.004 1 2
N2 Nitrogen diatomic rN#N 1.098   1.093 -0.004 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.624 -0.004 1 2
SSO Disulfur monoxide rS=O 1.456   1.452 -0.004 1 2
P2 Phosphorus diatomic rP#P 1.893   1.889 -0.004 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.220 -0.004 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.081 -0.004 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.511 -0.004 1 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.458 -0.004 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.125 -0.004 1 2
H2CS Thioformaldehyde rC=S 1.611   1.608 -0.003 1 2
SF Monosulfur monofluoride rSF 1.599   1.596 -0.003 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.174 -0.003 1 2
BO boron monoxide rB=O 1.205   1.201 -0.003 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.693 -0.003 1 2
HO2 Hydroperoxy radical rOH 0.971   0.968 -0.003 1 3
OH- hydroxide anion rOH 0.964   0.961 -0.003 1 2
SSO Disulfur monoxide rS=S 1.884   1.882 -0.003 2 3
C2H2 Acetylene rC#C 1.203   1.200 -0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.265 -0.002 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.528 -0.002 1 2
PO Phosphorus monoxide rP=O 1.476   1.474 -0.002 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.134 -0.002 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.915 -0.002 1 2
H2O Water rOH 0.958 ±0.000 0.956 -0.002 1 2
OH Hydroxyl radical rOH 0.970   0.968 -0.002 1 2
SO Sulfur monoxide rS=O 1.481   1.480 -0.002 1 2
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.002 1 3
SiH3F monofluorosilane rSiH 1.476   1.475 -0.001 1 3
CH Methylidyne rCH 1.120   1.119 -0.001 1 2
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
BH3 boron trihydride rBH 1.190   1.189 -0.001 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.479 -0.001 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.352 -0.001 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.257 -0.001 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.766 -0.001 1 4
HOBr Hypobromous acid rOH 0.961   0.961 0.000 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.350 0.000 1 4
PF2 Phosphorus difluoride rPF 1.579   1.579 0.000 1 2
C2 Carbon diatomic rC=C 1.243   1.242 0.000 1 2
CH4 Methane rCH 1.087 ±0.001 1.087 0.000 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.709 0.000 1 3
BH Boron monohydride rBH 1.232   1.232 0.000 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.082 0.000 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.315 0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.000 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.081 0.001 1 2
HS Mercapto radical rSH 1.341   1.342 0.001 1 2
HS- mercapto anion rSH 1.343   1.344 0.001 1 2
PH phosphorus monohydride rPH 1.422   1.423 0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.001 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.892 0.001 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.930 0.001 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.165 0.001 1 2
S2 Sulfur diatomic rS=S 1.889   1.891 0.002 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.506 0.002 1 2
SiH Silylidyne rSiH 1.520   1.522 0.002 1 2
SiF silicon monofluoride rSiF 1.604   1.607 0.002 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.087 0.003 1 2
BeH beryllium monohydride rBeH 1.343   1.346 0.003 1 2
SiH3F monofluorosilane rSiF 1.595   1.598 0.003 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.464 0.004 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.331 0.004 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.063 0.005 1 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.101 0.005 1 2
SiH2F2 difluorosilane rSiH 1.462   1.467 0.005 1 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.596 0.006 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.861 0.006 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.019 0.006 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.995 0.007 1 2
B2 Boron diatomic rBB 1.590   1.598 0.008 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.059 0.008 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.745 0.009 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.620 0.009 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.664 0.009 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.071 0.009 1 2
LiOH lithium hydroxide rLiO 1.582   1.592 0.010 1 2
SCl sulfur monochloride rSCl 1.975   1.985 0.010 1 2
LiO lithium oxide rLiO 1.688   1.700 0.012 1 2
MgH magnesium monohydride rMgH 1.730   1.742 0.012 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.577 0.013 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.608 0.013 1 2
AlC Aluminum carbide rC=Al 1.955   1.969 0.014 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.081 0.014 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.145 0.015 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.791 0.016 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.311 0.016 1 2
C2H Ethynyl radical rCH 1.047   1.062 0.016 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.189 0.018 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.040 0.019 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.739 0.025 1 3
Li2 Lithium diatomic rLiLi 2.673   2.699 0.026 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.926 0.040 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.403 0.042 1 2
NaLi lithium sodium rLiNa 2.889   2.950 0.061 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.990 0.064 1 2
165 molecules.