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Average Bond Length Differences by Model Chemistry

Calculated at PBEPBEultrafine/daug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.012 -0.065 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.240 -0.018 1 2
C2H2O2 Ethanedial rCH 1.132   1.123 -0.009 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.100 -0.005 1 7
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
CH3CH2CHO Propanal rCH 1.103   1.104 0.001 1 6
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
C4H8O2 Ethyl acetate rCC 1.515   1.517 0.002 5 6
C4H8O2 Ethyl acetate rCC 1.508   1.511 0.003 1 2
CH3CH2CHO Propanal rCC 1.523   1.526 0.003 1 2
C2H2O2 Ethanedial rCC 1.526   1.531 0.005 1 2
B2H6 Diborane rBH 1.200   1.205 0.005 1 5
C8H8 cubane rCH 1.097   1.102 0.005 1 9
CH3CH2OH Ethanol rCH 1.098   1.105 0.007 1 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.025 0.007 2 6
CH3CH2CHO Propanal rCH 1.105   1.112 0.007 2 8
CH2NH Methanimine rCH 1.103   1.110 0.007 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.981 0.007 1 2
F2 Fluorine diatomic rFF 1.412   1.420 0.008 1 2
CH3CH2CHO Propanal rCH 1.096   1.104 0.008 1 5
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.420 0.009 1 2
CH3CCH propyne rCH 1.096   1.106 0.010 1 5
B2H6 Diborane rBH 1.320   1.330 0.010 1 3
CH2CO Ketene rCH 1.083   1.093 0.011 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.102 0.012 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.166 0.012 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.102 0.012 2 5
C3H8 Propane rCH 1.096   1.108 0.012 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.110 0.012 2 6
C3H6 Cyclopropane rCH 1.083   1.096 0.013 1 4
H2CSe Selenoformaldehyde rC=Se 1.753   1.766 0.013 1 2
CH3CH2CHO Propanal rCH 1.115   1.128 0.013 3 10
CN Cyano radical rC#N 1.172   1.185 0.013 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.105 0.014 2 5
HF+ hydrogen fluoride cation rHF 1.014   1.028 0.014 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.267 0.014 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.238 0.014 1 2
CH3CHO Acetaldehyde rCH 1.114   1.128 0.014 1 4
C2H2 Acetylene rCH 1.063   1.077 0.014 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.723 0.014 1 3
OH- hydroxide anion rOH 0.964   0.978 0.014 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.113 0.014 2 6
C3H6 Cyclopropane rCC 1.501   1.516 0.015 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.106 0.015 1 2
O2 Oxygen diatomic rO=O 1.208   1.222 0.015 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.100 0.015 1 2
H2O Water rOH 0.958 ±0.000 0.973 0.015 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.751 0.015 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.130 0.015 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.107 0.015 3 6
CH3CCH propyne rCH 1.060   1.076 0.016 3 4
CH2CHF Ethene, fluoro- rCH 1.082   1.098 0.016 1 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.491 0.016 1 2
CH4 Methane rCH 1.087 ±0.001 1.103 0.016 1 2
OCSe Carbonyl selenide rC=O 1.159   1.175 0.016 1 2
CH3CHO Acetaldehyde rCH 1.086   1.102 0.016 2 5
C3H4 cyclopropene rCH 1.088   1.104 0.016 1 6
CH2CO Ketene rC=O 1.162   1.179 0.017 2 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.934 0.017 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.145 0.017 1 2
C2H2 Acetylene rC#C 1.203   1.220 0.017 1 2
CH3CH2OH Ethanol rCH 1.088   1.105 0.017 1 5
N2 Nitrogen diatomic rN#N 1.098   1.115 0.018 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.100 0.018 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.713 0.018 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.095 0.018 1 3
C3H4 cyclopropene rCH 1.072   1.090 0.018 2 4
OH Hydroxyl radical rOH 0.970   0.988 0.018 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.095 0.018 2 5
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.553 0.019 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.104 0.019 2 4
H2CS Thioformaldehyde rC=S 1.611   1.630 0.019 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.108 0.019 1 4
C4H8O2 Ethyl acetate rC=O 1.203   1.223 0.020 2 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.615 0.020 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.312 0.020 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.365 0.020 2 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.114 0.021 1 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.107 0.023 1 2
NaLi lithium sodium rLiNa 2.889   2.912 0.023 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.700 0.024 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.577 0.024 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.671 0.024 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.439 0.025 1 2
CF Fluoromethylidyne rCF 1.276   1.301 0.025 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.505 0.025 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.950 0.025 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.622 0.026 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.793 0.026 1 4
SiH3F monofluorosilane rSiH 1.476   1.502 0.026 1 3
CH3CH2OH Ethanol rCH 1.086   1.112 0.026 2 8
H2 Hydrogen diatomic rHH 0.741   0.768 0.026 1 2
SiH3Cl chlorosilane rSiH 1.475   1.501 0.026 1 3
H2Se Hydrogen selenide rSeH 1.460   1.486 0.026 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.961 0.027 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.371 0.027 2 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.302 0.027 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.476 0.028 1 2
PN Phosphorus mononitride rP#N 1.491   1.519 0.028 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.050 0.029 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.380 0.029 1 4
CH Methylidyne rCH 1.120   1.149 0.029 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.359 0.030 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.542 0.032 1 2
PH phosphorus monohydride rPH 1.422   1.455 0.033 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.347 0.033 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.597 0.033 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.547 0.033 1 3
As4 Arsenic tetramer rAsAs 2.435   2.468 0.033 1 2
SiH2F2 difluorosilane rSiH 1.462   1.495 0.033 1 4
C3O2 Carbon suboxide rC=O 1.146   1.179 0.033 2 4
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.559 0.034 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.205 0.035 1 2
GeH germylidene rGeH 1.588   1.623 0.035 1 2
MgH magnesium monohydride rMgH 1.730   1.765 0.036 1 2
C3O2 Carbon suboxide rC=C 1.251   1.287 0.036 1 2
HNO3 Nitric acid rNO 1.406   1.443 0.037 1 2
GeO Germanium monoxide rOGe 1.625   1.664 0.039 1 2
BrO Bromine monoxide rOBr 1.718   1.757 0.039 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.206 0.040 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.197 0.040 1 2
SiH Silylidyne rSiH 1.520   1.560 0.040 1 2
PS phosphorus sulfide rP=S 1.900   1.941 0.041 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.740 0.042 1 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.685 0.045 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.975 0.046 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.654 0.047 1 2
Br2 Bromine diatomic rBrBr 2.281   2.330 0.049 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.808 0.049 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.185 0.049 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.474 0.050 1 2
S2 Sulfur diatomic rS=S 1.889   1.942 0.052 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.563 0.053 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.105 0.054 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.042 0.054 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.829 0.055 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.220 0.056 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.788 0.057 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.636 0.059 1 5
GeF Germanium monofluoride rFGe 1.745   1.805 0.059 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.952 0.061 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.157 0.061 1 2
SO Sulfur monoxide rS=O 1.481   1.543 0.062 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.918 0.063 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.124 0.063 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.718 0.063 1 2
SSO Disulfur monoxide rS=S 1.884   1.948 0.063 2 3
SF Monosulfur monofluoride rSF 1.599   1.664 0.064 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.417 0.065 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.134 0.067 1 2
SSO Disulfur monoxide rS=O 1.456   1.524 0.067 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.599 0.069 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.517 0.069 5 6
PF5 Phosphorus pentafluoride rPF 1.534   1.606 0.072 1 2
SiH3F monofluorosilane rSiF 1.595   1.668 0.074 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.373 0.078 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.725 0.079 1 2
PF2 Phosphorus difluoride rPF 1.579   1.660 0.080 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.671 0.081 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.634 0.089 1 4
160 molecules.