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Average Bond Length Differences by Model Chemistry

Calculated at QCISD/daug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.028 -0.049 1 2
C2H2O2 Ethanedial rCH 1.132   1.113 -0.019 1 3
HF+ hydrogen fluoride cation rHF 1.014   1.008 -0.007 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.970 -0.003 1 2
HNO3 Nitric acid rNO 1.406   1.403 -0.003 1 2
CH3CH2CHO Propanal rCH 1.103   1.102 -0.001 1 6
CH2NH Methanimine rCH 1.103   1.103 0.000 1 3
B2H6 Diborane rBH 1.200   1.201 0.001 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.476 0.001 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.294 0.002 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
CH3CH2CHO Propanal rCH 1.105   1.108 0.003 2 8
CH3CH2CHO Propanal rCH 1.115   1.118 0.003 3 10
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.538 0.003 1 2
CH3CHO Acetaldehyde rCH 1.114   1.118 0.004 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.475 0.004 1 2
O2 Oxygen diatomic rO=O 1.208   1.212 0.005 1 2
OCSe Carbonyl selenide rC=O 1.159   1.164 0.005 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.922 0.005 1 2
C2H2O2 Ethanedial rCC 1.526   1.532 0.006 1 2
CH3CCH propyne rCH 1.096   1.102 0.006 1 5
CH2CO Ketene rCH 1.083   1.088 0.006 1 4
CH3CH2CHO Propanal rCH 1.096   1.102 0.006 1 5
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.097 0.006 1 2
H2O Water rOH 0.958 ±0.000 0.964 0.006 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.097 0.007 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.456 0.008 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.106 0.008 2 6
OH Hydroxyl radical rOH 0.970   0.977 0.008 1 2
B2H6 Diborane rBH 1.320   1.328 0.008 1 3
OH- hydroxide anion rOH 0.964   0.973 0.009 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.534 0.009 1 3
CH3CH2CHO Propanal rCC 1.509   1.518 0.009 2 3
CH3CH2CHO Propanal rCC 1.523   1.532 0.009 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.100 0.010 2 5
CH2CHF Ethene, fluoro- rCH 1.082   1.092 0.010 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.424 0.010 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.095 0.010 1 2
SiH3F monofluorosilane rSiH 1.476   1.486 0.010 1 3
SiH3Cl chlorosilane rSiH 1.475   1.485 0.010 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.355 0.011 2 3
C3H4 cyclopropene rCH 1.088   1.099 0.011 1 6
H2Se Hydrogen selenide rSeH 1.460   1.472 0.012 1 2
CH2CO Ketene rC=O 1.162   1.174 0.012 2 3
F2 Fluorine diatomic rFF 1.412   1.424 0.012 1 2
CN Cyano radical rC#N 1.172   1.185 0.013 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.102 0.013 1 4
CH3CHO Acetaldehyde rCH 1.086   1.100 0.014 2 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.129 0.014 1 2
GeH germylidene rGeH 1.588   1.602 0.014 1 2
C3H4 cyclopropene rCH 1.072   1.086 0.014 2 4
H2CSe Selenoformaldehyde rC=Se 1.753   1.768 0.014 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.168 0.014 1 2
CH4 Methane rCH 1.087 ±0.001 1.102 0.015 1 2
CH3CCH propyne rCH 1.060   1.075 0.015 3 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.091 0.015 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.092 0.015 2 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.143 0.015 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.526 0.015 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.097 0.015 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.108 0.015 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.330 0.015 1 2
SiH2F2 difluorosilane rSiH 1.462   1.477 0.016 1 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.100 0.016 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.290 0.016 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.269 0.016 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.241 0.017 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.942 0.017 1 4
N2 Nitrogen diatomic rN#N 1.098   1.115 0.017 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.532 0.018 1 3
CH Methylidyne rCH 1.120   1.139 0.019 1 2
H2 Hydrogen diatomic rHH 0.741   0.761 0.019 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.349 0.020 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.955 0.021 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.716 0.021 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.574 0.021 1 2
PH phosphorus monohydride rPH 1.422   1.444 0.021 1 2
SiH Silylidyne rSiH 1.520   1.542 0.021 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.373 0.023 1 4
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.670 0.023 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.790 0.023 1 4
H2CS Thioformaldehyde rC=S 1.611   1.634 0.023 1 2
MgH magnesium monohydride rMgH 1.730   1.754 0.024 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.734 0.025 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.799 0.025 1 2
C3O2 Carbon suboxide rC=O 1.146   1.171 0.025 2 4
PN Phosphorus mononitride rP#N 1.491   1.516 0.025 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.702 0.026 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.633 0.026 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.622 0.027 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.667 0.028 1 2
CF Fluoromethylidyne rCF 1.276   1.304 0.028 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.195 0.029 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.790 0.032 1 2
As4 Arsenic tetramer rAsAs 2.435   2.467 0.032 1 2
PS phosphorus sulfide rP=S 1.900   1.933 0.033 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.764 0.033 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.769 0.033 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.733 0.035 1 3
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.194 0.037 1 2
GeO Germanium monoxide rOGe 1.625   1.662 0.037 1 2
GeF Germanium monofluoride rFGe 1.745   1.783 0.037 1 2
C3O2 Carbon suboxide rC=C 1.251   1.291 0.040 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.604 0.040 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.637 0.041 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.308 0.041 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.971 0.042 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.466 0.042 1 2
S2 Sulfur diatomic rS=S 1.889   1.934 0.045 1 2
SSO Disulfur monoxide rS=S 1.884   1.932 0.047 2 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.702 0.048 1 2
SO Sulfur monoxide rS=O 1.481   1.529 0.048 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.695 0.049 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.560 0.050 1 2
BrO Bromine monoxide rOBr 1.718   1.768 0.050 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.149 0.053 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.104 0.054 1 2
SSO Disulfur monoxide rS=O 1.456   1.510 0.054 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.600 0.055 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.076 0.055 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.947 0.055 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.912 0.058 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.194 0.058 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.222 0.058 1 2
SF Monosulfur monofluoride rSF 1.599   1.658 0.058 1 2
SiH3F monofluorosilane rSiF 1.595   1.653 0.059 1 2
Br2 Bromine diatomic rBrBr 2.281   2.341 0.060 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.653 0.063 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.235 0.065 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.052 0.065 1 2
PF2 Phosphorus difluoride rPF 1.579   1.644 0.065 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.419 0.066 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.597 0.067 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.129 0.067 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.136 0.069 1 2
NaLi lithium sodium rLiNa 2.889   2.968 0.079 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.373 0.079 1 2
137 molecules.