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Average Bond Length Differences by Model Chemistry

Calculated at CID/daug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.981 -0.097 1 2
HNO3 Nitric acid rNO 1.406   1.352 -0.054 1 2
F2 Fluorine diatomic rFF 1.412   1.366 -0.045 1 2
CN Cyano radical rC#N 1.172   1.129 -0.042 1 2
C2H2O2 Ethanedial rCH 1.132   1.093 -0.039 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.574 -0.033 1 2
As4 Arsenic tetramer rAsAs 2.435   2.405 -0.030 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.613 -0.027 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.089 -0.026 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.733 -0.025 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.129 -0.024 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.674 -0.024 1 3
OCSe Carbonyl selenide rC=O 1.159   1.137 -0.022 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.731 -0.022 1 2
O2 Oxygen diatomic rO=O 1.208   1.186 -0.022 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.515 -0.020 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.456 -0.019 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.147 -0.019 1 2
GeO Germanium monoxide rOGe 1.625   1.607 -0.018 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.956 -0.017 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.659 -0.017 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.998 -0.017 1 2
CH2NH Methanimine rCH 1.103   1.086 -0.017 1 3
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.140 -0.017 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.580 -0.016 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.630 -0.016 1 2
CH3CHO Acetaldehyde rCH 1.114   1.099 -0.015 1 4
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.530 -0.015 1 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.277 -0.015 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.910 -0.015 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.456 -0.015 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.005 -0.013 2 6
CH2CO Ketene rC=O 1.162   1.149 -0.013 2 3
C2H2O2 Ethanedial rCC 1.526   1.513 -0.013 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.078 -0.013 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.078 -0.012 1 3
CH3CCH propyne rCH 1.096   1.084 -0.012 1 5
PN Phosphorus mononitride rP#N 1.491   1.479 -0.012 1 2
CH2CO Ketene rCH 1.083   1.071 -0.012 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.541 -0.012 1 2
CF Fluoromethylidyne rCF 1.276   1.265 -0.012 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.241 -0.011 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.684 -0.011 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.213 -0.011 1 2
CH3CH2SH ethanethiol rCH 1.095   1.084 -0.011 1 4
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.514 -0.011 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.924 -0.010 1 2
N2 Nitrogen diatomic rN#N 1.098   1.087 -0.010 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.414 -0.010 1 2
SSO Disulfur monoxide rS=O 1.456   1.446 -0.010 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.334 -0.010 2 3
SSO Disulfur monoxide rS=S 1.884   1.874 -0.010 2 3
HBr+ hydrogen bromide cation rHBr 1.448   1.438 -0.010 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.318 -0.010 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.248 -0.010 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.075 -0.010 1 2
H2CS Thioformaldehyde rC=S 1.611   1.601 -0.010 1 2
H2Se Hydrogen selenide rSeH 1.460   1.451 -0.009 1 2
GeH germylidene rGeH 1.588   1.579 -0.009 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.766 -0.008 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.502 -0.008 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.342 -0.008 1 4
CH3CH2SH ethanethiol rCH 1.090   1.082 -0.008 2 7
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.723 -0.008 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.074 -0.008 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.120 -0.008 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.407 -0.008 1 2
CH3CH2SH ethanethiol rCH 1.092   1.084 -0.008 1 5
GeF Germanium monofluoride rFGe 1.745   1.737 -0.008 1 2
C3H4 cyclopropene rCH 1.088   1.081 -0.007 1 6
OH- hydroxide anion rOH 0.964   0.957 -0.007 1 2
SO Sulfur monoxide rS=O 1.481   1.475 -0.006 1 2
SF Monosulfur monofluoride rSF 1.599   1.593 -0.006 1 2
Br2 Bromine diatomic rBrBr 2.281   2.276 -0.005 1 2
CH3CHO Acetaldehyde rCH 1.086   1.081 -0.005 2 5
SiH3F monofluorosilane rSiH 1.476   1.471 -0.005 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.262 -0.005 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.762 -0.005 1 4
SiH3Cl chlorosilane rSiH 1.475   1.471 -0.004 1 3
C3H4 cyclopropene rCH 1.072   1.068 -0.004 2 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.078 -0.004 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.506 -0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.073 -0.004 2 5
H2O Water rOH 0.958 ±0.000 0.954 -0.004 1 2
C3O2 Carbon suboxide rC=O 1.146   1.143 -0.003 2 4
CH3CCH propyne rCH 1.060   1.057 -0.003 3 4
PF2 Phosphorus difluoride rPF 1.579   1.576 -0.003 1 2
OH Hydroxyl radical rOH 0.970   0.967 -0.003 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.081 -0.003 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.914 -0.003 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.090 -0.003 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.707 -0.002 1 3
CH Methylidyne rCH 1.120   1.118 -0.002 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.134 -0.002 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.075 -0.002 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.313 -0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.273 -0.002 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.513 -0.002 1 3
CH4 Methane rCH 1.087 ±0.001 1.086 -0.001 1 2
BrO Bromine monoxide rOBr 1.718   1.717 -0.001 1 2
SiH2F2 difluorosilane rSiH 1.462   1.461 -0.001 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.891 0.000 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.930 0.000 1 2
S2 Sulfur diatomic rS=S 1.889   1.890 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.001 1 2
PH phosphorus monohydride rPH 1.422   1.424 0.002 1 2
SiH Silylidyne rSiH 1.520   1.525 0.005 1 2
SiH3F monofluorosilane rSiF 1.595   1.599 0.005 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.596 0.006 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.743 0.007 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.995 0.007 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.537 0.007 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.862 0.007 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.172 0.008 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.361 0.008 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.105 0.010 1 2
MgH magnesium monohydride rMgH 1.730   1.741 0.011 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.063 0.013 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.668 0.014 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.610 0.015 1 2
C3O2 Carbon suboxide rC=C 1.251   1.266 0.015 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.580 0.016 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.080 0.019 1 2
PS phosphorus sulfide rP=S 1.900   1.920 0.020 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.087 0.020 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.042 0.021 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.193 0.022 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.322 0.027 1 2
NaLi lithium sodium rLiNa 2.889   2.952 0.063 1 2
129 molecules.