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Average Bond Length Differences by Model Chemistry

Calculated at QCISD/daug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.001 -0.077 1 2
C2H2O2 Ethanedial rCH 1.132   1.102 -0.030 1 3
HNO3 Nitric acid rNO 1.406   1.390 -0.016 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.519 -0.016 1 2
F2 Fluorine diatomic rFF 1.412   1.397 -0.015 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.460 -0.015 1 2
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
HF+ hydrogen fluoride cation rHF 1.014   1.001 -0.013 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.280 -0.012 1 2
CH2NH Methanimine rCH 1.103   1.091 -0.012 1 3
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
HOCl hypochlorous acid rOH 0.973 ±0.002 0.964 -0.009 1 2
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
CH3CHO Acetaldehyde rCH 1.114   1.106 -0.008 1 4
As4 Arsenic tetramer rAsAs 2.435   2.428 -0.007 1 2
OCSe Carbonyl selenide rC=O 1.159   1.152 -0.007 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.084 -0.007 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.600 -0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
HBr+ hydrogen bromide cation rHBr 1.448   1.442 -0.006 1 2
GeH germylidene rGeH 1.588   1.582 -0.006 1 2
CH3CCH propyne rCH 1.096   1.090 -0.006 1 5
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
CH2CO Ketene rCH 1.083   1.077 -0.006 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.465 -0.006 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.634 -0.005 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.754 -0.005 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.087 -0.004 1 2
CN Cyano radical rC#N 1.172   1.168 -0.004 1 2
H2Se Hydrogen selenide rSeH 1.460   1.456 -0.004 1 2
C2H2O2 Ethanedial rCC 1.526   1.522 -0.004 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.749 -0.004 1 2
O2 Oxygen diatomic rO=O 1.208   1.204 -0.004 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.592 -0.004 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.921 -0.004 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.411 -0.004 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.507 -0.003 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.249 -0.003 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.522 -0.003 1 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.082 -0.003 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.342 -0.002 2 3
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.080 -0.002 1 4
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
HOCl hypochlorous acid rClO 1.697 ±0.001 1.696 -0.001 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.933 -0.001 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.153 -0.001 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.774 -0.001 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.157 0.000 1 2
N2 Nitrogen diatomic rN#N 1.098   1.098 0.000 1 2
CH2CO Ketene rC=O 1.162   1.162 0.000 2 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.167 0.001 1 2
CH Methylidyne rCH 1.120   1.121 0.001 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.001 1 2
SiH3F monofluorosilane rSiH 1.476   1.477 0.001 1 3
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.732 0.001 1 2
GeF Germanium monofluoride rFGe 1.745   1.747 0.001 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.078 0.001 1 3
OH Hydroxyl radical rOH 0.970   0.971 0.001 1 2
CF Fluoromethylidyne rCF 1.276   1.278 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.316 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.959 0.002 1 2
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
SiH3Cl chlorosilane rSiH 1.475   1.477 0.002 1 3
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.002 1 3
OH- hydroxide anion rOH 0.964   0.966 0.002 1 2
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.117 0.002 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.919 0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.277 0.002 1 2
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.556 0.003 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.698 0.003 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.096 0.003 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.131 0.003 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.518 0.003 1 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.332 0.004 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.355 0.004 1 4
PH phosphorus monohydride rPH 1.422   1.427 0.005 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.089 0.005 1 2
H2CS Thioformaldehyde rC=S 1.611   1.616 0.005 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.272 0.005 1 2
GeO Germanium monoxide rOGe 1.625   1.630 0.005 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.263 0.005 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.773 0.006 1 4
PN Phosphorus mononitride rP#N 1.491   1.497 0.006 1 2
BrO Bromine monoxide rOBr 1.718   1.724 0.006 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.683 0.007 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.716 0.007 1 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.359 0.007 1 2
SiH Silylidyne rSiH 1.520   1.527 0.007 1 2
SiH2F2 difluorosilane rSiH 1.462   1.469 0.008 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.538 0.008 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.654 0.008 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.554 0.009 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.434 0.010 1 2
SF Monosulfur monofluoride rSF 1.599   1.610 0.010 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.175 0.011 1 2
SO Sulfur monoxide rS=O 1.481   1.492 0.011 1 2
PF2 Phosphorus difluoride rPF 1.579   1.591 0.012 1 2
Br2 Bromine diatomic rBrBr 2.281   2.293 0.012 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.749 0.013 1 2
SSO Disulfur monoxide rS=O 1.456   1.469 0.013 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.523 0.013 1 2
C3O2 Carbon suboxide rC=O 1.146   1.159 0.013 2 4
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.868 0.014 1 2
SSO Disulfur monoxide rS=S 1.884   1.898 0.014 2 3
SiH3F monofluorosilane rSiF 1.595   1.609 0.014 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.150 0.014 1 2
MgH magnesium monohydride rMgH 1.730   1.745 0.015 1 2
S2 Sulfur diatomic rS=S 1.889   1.905 0.015 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.611 0.016 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.945 0.016 1 2
PS phosphorus sulfide rP=S 1.900   1.916 0.016 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.908 0.016 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.608 0.018 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.069 0.018 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.116 0.021 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.010 0.022 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.677 0.022 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.085 0.023 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.588 0.024 1 2
C3O2 Carbon suboxide rC=C 1.251   1.275 0.024 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.045 0.024 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.195 0.025 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.093 0.026 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.325 0.030 1 2
NaLi lithium sodium rLiNa 2.889   2.951 0.062 1 2
132 molecules.