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Average Bond Length Differences by Model Chemistry

Calculated at CID/daug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.004 -0.073 1 2
HNO3 Nitric acid rNO 1.406   1.362 -0.044 1 2
PS phosphorus sulfide rP=S 1.900   1.860 -0.040 1 2
CN Cyano radical rC#N 1.172   1.144 -0.028 1 2
C2H2O2 Ethanedial rCH 1.132   1.104 -0.028 1 3
F2 Fluorine diatomic rFF 1.412   1.391 -0.021 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.098 -0.018 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.138 -0.016 1 2
O2 Oxygen diatomic rO=O 1.208   1.195 -0.013 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.003 -0.011 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.962 -0.011 1 2
OCSe Carbonyl selenide rC=O 1.159   1.148 -0.011 1 2
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
CH3CH2CHO Propanal rCH 1.115   1.109 -0.006 3 10
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
H2CSe Selenoformaldehyde rC=Se 1.753   1.747 -0.006 1 2
CH2NH Methanimine rCH 1.103   1.098 -0.005 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.467 -0.004 1 2
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
C2H2O2 Ethanedial rCC 1.526   1.522 -0.004 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.603 -0.004 1 2
B2H6 Diborane rBH 1.200   1.196 -0.004 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.472 -0.003 1 2
CH2CO Ketene rC=O 1.162   1.160 -0.002 2 3
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.089 -0.002 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.675 -0.001 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.291 -0.001 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.534 -0.001 1 2
CH3CCH propyne rCH 1.096   1.096 0.000 1 5
CH2CO Ketene rCH 1.083   1.082 0.000 1 4
CH3CH2CHO Propanal rCC 1.509   1.509 0.000 2 3
OH- hydroxide anion rOH 0.964   0.964 0.000 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.918 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.092 0.001 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.527 0.002 1 3
H2O Water rOH 0.958 ±0.000 0.960 0.002 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.260 0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.093 0.003 2 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.131 0.003 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.347 0.003 2 3
OH Hydroxyl radical rOH 0.970   0.973 0.003 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.088 0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.085 0.003 1 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.699 0.004 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.452 0.004 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.228 0.004 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.929 0.004 1 4
SiH3F monofluorosilane rSiH 1.476   1.480 0.004 1 3
B2H6 Diborane rBH 1.320   1.324 0.004 1 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.645 0.005 1 2
SiH3Cl chlorosilane rSiH 1.475   1.480 0.005 1 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.334 0.005 1 3
C3H4 cyclopropene rCH 1.088   1.093 0.005 1 6
As4 Arsenic tetramer rAsAs 2.435   2.441 0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.095 0.006 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.559 0.006 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.420 0.006 1 2
H2Se Hydrogen selenide rSeH 1.460   1.466 0.006 1 2
PN Phosphorus mononitride rP#N 1.491   1.497 0.007 1 2
N2 Nitrogen diatomic rN#N 1.098   1.104 0.007 1 2
CH3CHO Acetaldehyde rCH 1.086   1.093 0.007 2 5
GeO Germanium monoxide rOGe 1.625   1.631 0.007 1 2
H2CS Thioformaldehyde rC=S 1.611   1.618 0.007 1 2
C3O2 Carbon suboxide rC=O 1.146   1.153 0.007 2 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.260 0.007 1 2
C3H4 cyclopropene rCH 1.072   1.080 0.008 2 4
SiH2F2 difluorosilane rSiH 1.462   1.470 0.008 1 4
CH2CHF Ethene, fluoro- rCH 1.077   1.085 0.008 2 5
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.655 0.008 1 2
CH3CCH propyne rCH 1.060   1.068 0.008 3 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.093 0.009 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.359 0.009 1 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.520 0.009 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.944 0.010 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.092 0.010 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.088 0.011 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.778 0.011 1 4
GeH germylidene rGeH 1.588   1.599 0.011 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.177 0.011 1 2
CH4 Methane rCH 1.087 ±0.001 1.098 0.011 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.526 0.012 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.287 0.012 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.327 0.012 1 2
CF Fluoromethylidyne rCF 1.276   1.289 0.012 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.710 0.013 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.771 0.013 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.722 0.013 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.790 0.015 1 2
CH Methylidyne rCH 1.120   1.135 0.016 1 2
PH phosphorus monohydride rPH 1.422   1.440 0.018 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.175 0.018 1 2
SiH Silylidyne rSiH 1.520   1.539 0.019 1 2
H2 Hydrogen diatomic rHH 0.741   0.760 0.019 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.443 0.019 1 2
MgH magnesium monohydride rMgH 1.730   1.749 0.019 1 2
SSO Disulfur monoxide rS=S 1.884   1.905 0.021 2 3
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.753 0.022 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.669 0.023 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.952 0.023 1 2
GeF Germanium monofluoride rFGe 1.745   1.770 0.025 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.621 0.026 1 2
SSO Disulfur monoxide rS=O 1.456   1.482 0.026 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.763 0.027 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.537 0.028 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.624 0.028 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.573 0.028 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.295 0.029 1 2
SO Sulfur monoxide rS=O 1.481   1.510 0.029 1 2
C3O2 Carbon suboxide rC=C 1.251   1.280 0.029 1 2
S2 Sulfur diatomic rS=S 1.889   1.919 0.030 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.595 0.032 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.929 0.037 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.692 0.038 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.135 0.039 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.177 0.041 1 2
SF Monosulfur monofluoride rSF 1.599   1.640 0.041 1 2
BrO Bromine monoxide rOBr 1.718   1.759 0.041 1 2
Br2 Bromine diatomic rBrBr 2.281   2.323 0.042 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.098 0.047 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.035 0.047 1 2
PF2 Phosphorus difluoride rPF 1.579   1.627 0.048 1 2
SiH3F monofluorosilane rSiF 1.595   1.643 0.048 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.639 0.049 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.905 0.050 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.072 0.051 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.215 0.052 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.589 0.059 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.127 0.060 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.122 0.061 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.231 0.061 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.415 0.062 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.368 0.074 1 2
NaLi lithium sodium rLiNa 2.889   2.967 0.078 1 2
138 molecules.