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Average Bond Length Differences by Model Chemistry

Calculated at CCSD/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C2H2O2 Ethanedial rCH 1.132   1.100 -0.032 1 3
HNO3 Nitric acid rNO 1.406   1.378 -0.028 1 2
As4 Arsenic tetramer rAsAs 2.435   2.410 -0.025 1 2
LiOH lithium hydroxide rOH 0.969   0.945 -0.024 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.513 -0.021 1 2
F2 Fluorine diatomic rFF 1.412   1.391 -0.021 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.576 -0.020 1 2
HOBr Hypobromous acid rBrO 1.834   1.814 -0.020 2 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.588 -0.019 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.458 -0.017 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.998 -0.017 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.304 -0.016 1 2
HeH+ Helium hydride cation rHHe 0.790   0.775 -0.015 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.625 -0.014 1 2
OCSe Carbonyl selenide rC=O 1.159   1.145 -0.014 1 2
B2H6 Diborane rBH 1.200   1.186 -0.014 1 5
CH2NH Methanimine rCH 1.103   1.089 -0.014 1 3
C2H Ethynyl radical rC#C 1.217   1.203 -0.013 1 2
GeH germylidene rGeH 1.588   1.575 -0.013 1 2
FO Oxygen monofluoride rFO 1.354   1.341 -0.013 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.106 -0.013 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.960 -0.013 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.639 -0.013 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.685 -0.013 1 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.280 -0.012 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.145 -0.012 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.154 -0.012 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.741 -0.012 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.065 -0.012 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.747 -0.012 1 2
O2+ diatomic oxygen cation rOO 1.116   1.105 -0.011 1 2
GeO Germanium monoxide rOGe 1.625   1.613 -0.011 1 2
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
CH3NH2 methyl amine rCN 1.471 ±0.003 1.460 -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
CH3CHO Acetaldehyde rCH 1.114   1.104 -0.010 1 4
N3 azide radical rNN 1.181   1.171 -0.010 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.080 -0.010 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.765 -0.010 1 2
PS phosphorus sulfide rP=S 1.900   1.891 -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
NO+ nitric oxide cation rN=O 1.066   1.057 -0.009 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.009 -0.009 2 6
CN Cyano radical rC#N 1.172   1.163 -0.009 1 2
BeO beryllium oxide rBe=O 1.331   1.322 -0.009 1 2
GeF Germanium monofluoride rFGe 1.745   1.737 -0.009 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.917 -0.008 1 4
B2H6 Diborane rBH 1.320   1.312 -0.008 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.668 -0.008 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.082 -0.008 1 3
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
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
C2H2O2 Ethanedial rCC 1.526   1.518 -0.008 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.728 -0.008 1 2
CH2CO Ketene rCH 1.083   1.075 -0.007 1 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.245 -0.007 1 2
CF Fluoromethylidyne rCF 1.276   1.269 -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
H2Se Hydrogen selenide rSeH 1.460   1.453 -0.007 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.639 -0.007 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.441 -0.007 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.108 -0.007 1 2
Br2 Bromine diatomic rBrBr 2.281   2.275 -0.006 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.006 -0.006 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.415 -0.006 1 2
CH3CH2SH ethanethiol rCH 1.095   1.089 -0.006 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.085 -0.006 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.659 -0.006 1 2
CH2CO Ketene rC=O 1.162   1.156 -0.006 2 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.547 -0.006 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.689 -0.006 1 3
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.725 -0.006 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.928 -0.006 1 2
PN Phosphorus mononitride rP#N 1.491   1.486 -0.005 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.492 -0.005 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.339 -0.005 2 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.409 -0.005 1 2
SSO Disulfur monoxide rS=O 1.456   1.451 -0.005 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.419 -0.005 1 2
N2 Nitrogen diatomic rN#N 1.098   1.093 -0.005 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.458 -0.004 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.173 -0.004 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.624 -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
HO2 Hydroperoxy radical rOH 0.971   0.967 -0.004 1 3
P2 Phosphorus diatomic rP#P 1.893   1.889 -0.004 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.124 -0.004 1 2
SF Monosulfur monofluoride rSF 1.599   1.596 -0.004 1 2
BO boron monoxide rB=O 1.205   1.201 -0.004 1 2
H2CS Thioformaldehyde rC=S 1.611   1.607 -0.004 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.574 -0.003 1 5
CH2CHF Ethene, fluoro- rCH 1.082   1.079 -0.003 1 4
OH- hydroxide anion rOH 0.964   0.961 -0.003 1 2
CH3CH2SH ethanethiol rCH 1.092   1.089 -0.003 1 5
BF Boron monofluoride rBF 1.267 ±0.000 1.264 -0.003 1 2
CH3CH2SH ethanethiol rCH 1.090   1.087 -0.003 2 7
HF Hydrogen fluoride rHF 0.917 ±0.000 0.914 -0.003 1 2
C3H4 cyclopropene rCH 1.088   1.085 -0.003 1 6
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.542 -0.003 1 4
BrO Bromine monoxide rOBr 1.718   1.715 -0.003 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.693 -0.003 1 2
C2H2 Acetylene rC#C 1.203   1.200 -0.003 1 2
H2O Water rOH 0.958 ±0.000 0.955 -0.003 1 2
OH Hydroxyl radical rOH 0.970   0.967 -0.002 1 2
PO Phosphorus monoxide rP=O 1.476   1.474 -0.002 1 2
SSO Disulfur monoxide rS=S 1.884   1.882 -0.002 2 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.512 -0.002 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.349 -0.002 1 4
CHONH2 formamide rNH 1.001   0.999 -0.002 3 6
SO Sulfur monoxide rS=O 1.481   1.479 -0.002 1 2
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.002 1 3
SiH3F monofluorosilane rSiH 1.476   1.474 -0.002 1 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.327 -0.002 1 3
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
PF2 Phosphorus difluoride rPF 1.579   1.578 -0.001 1 2
CH Methylidyne rCH 1.120   1.119 -0.001 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.479 -0.001 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.509 -0.001 1 2
HOBr Hypobromous acid rOH 0.961   0.960 -0.001 1 2
BH3 boron trihydride rBH 1.190   1.189 -0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.086 0.000 2 5
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.767 0.000 1 4
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
BF3 Borane, trifluoro- rBF 1.307   1.307 0.000 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.315 0.000 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.136 0.000 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.082 0.000 1 3
BH Boron monohydride rBH 1.232   1.232 0.000 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.534 0.000 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.000 1 2
C3H4 cyclopropene rCH 1.072   1.072 0.000 2 4
HS Mercapto radical rSH 1.341   1.341 0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.000 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.077 0.001 1 3
PH phosphorus monohydride rPH 1.422   1.423 0.001 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.930 0.001 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.892 0.001 1 2
HS- mercapto anion rSH 1.343   1.344 0.001 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.710 0.001 1 3
CHONH2 formamide rNH 1.001   1.002 0.001 3 5
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
SiF silicon monofluoride rSiF 1.604   1.606 0.001 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.094 0.001 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.078 0.001 2 5
SiH+ silicon monohydride cation rSiH 1.504   1.506 0.001 1 2
SiH Silylidyne rSiH 1.520   1.522 0.002 1 2
S2 Sulfur diatomic rS=S 1.889   1.891 0.002 1 2
SiH3F monofluorosilane rSiF 1.595   1.596 0.002 1 2
C2H3 vinyl rCH 1.085   1.088 0.003 2 4
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.355 0.003 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.739 0.003 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.087 0.003 1 2
BeH beryllium monohydride rBeH 1.343   1.345 0.003 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.463 0.003 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.262 0.004 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.167 0.004 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.331 0.004 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.859 0.004 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.063 0.005 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.595 0.005 1 2
SiH2F2 difluorosilane rSiH 1.462   1.466 0.005 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.535 0.005 1 2
LiOH lithium hydroxide rLiO 1.582   1.587 0.005 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.101 0.005 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.019 0.006 1 2
C3O2 Carbon suboxide rC=O 1.146   1.153 0.007 2 4
Cl2 Chlorine diatomic rClCl 1.988   1.995 0.007 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.058 0.007 1 2
LiO lithium oxide rLiO 1.688   1.696 0.008 1 2
B2 Boron diatomic rBB 1.590   1.598 0.008 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.662 0.008 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.070 0.008 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.573 0.009 1 2
SCl sulfur monochloride rSCl 1.975   1.985 0.010 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.621 0.011 1 2
MgH magnesium monohydride rMgH 1.730   1.741 0.011 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.607 0.012 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.143 0.013 1 2
AlC Aluminum carbide rC=Al 1.955   1.968 0.013 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.080 0.013 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.308 0.013 1 2
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.790 0.015 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.185 0.015 1 2
C2H Ethynyl radical rCH 1.047   1.062 0.016 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.037 0.017 1 2
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
Li2 Lithium diatomic rLiLi 2.673   2.698 0.025 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.740 0.026 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.926 0.039 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.401 0.040 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.348 0.046 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.053 0.050 1 2
NaLi lithium sodium rLiNa 2.889   2.950 0.061 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.987 0.061 1 2
CaO Calcium monoxide rOCa 1.822   1.889 0.066 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.662 0.069 1 2
204 molecules.