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Average Bond Length Differences by Model Chemistry

Calculated at CCSD(T)/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.093 -0.437 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.000 -0.078 1 2
C2H2O2 Ethanedial rCH 1.132   1.103 -0.029 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
LiOH lithium hydroxide rOH 0.969   0.948 -0.021 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.303 -0.017 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.277 -0.015 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.583 -0.013 1 2
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
HF+ hydrogen fluoride cation rHF 1.014   1.002 -0.013 1 2
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
CH2NH Methanimine rCH 1.103   1.092 -0.011 1 3
HS+ sulfur monohydride cation rSH 1.374   1.364 -0.011 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.623 -0.009 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.964 -0.009 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.466 -0.009 1 2
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
CH3CH2CHO Propanal rCH 1.115   1.107 -0.008 3 10
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.527 -0.007 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.602 -0.007 1 2
CH3CHO Acetaldehyde rCH 1.114   1.107 -0.007 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.084 -0.006 1 3
HOI Hypoiodous acid rOI 1.994 ±0.000 1.988 -0.006 1 2
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.520 -0.005 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.005 2 6
CH3CCH propyne rCH 1.096   1.091 -0.005 1 5
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.339 -0.005 2 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.086 -0.005 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.647 -0.005 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.651 -0.005 1 2
CH2CO Ketene rCH 1.083   1.078 -0.005 1 4
C2H2O2 Ethanedial rCC 1.526   1.521 -0.005 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 0.963 -0.004 1 3
SbH3 Stibine rSbH 1.700 ±0.000 1.697 -0.003 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.090 -0.003 4 8
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.939 -0.003 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.533 -0.003 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.528 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.092 -0.002 4 10
CI4 tetraiodomethane rCI 2.157 ±0.010 2.155 -0.002 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.419 -0.002 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.083 -0.002 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.134 -0.002 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.152 -0.002 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.313 -0.002 1 2
SiH3F monofluorosilane rSiH 1.476   1.475 -0.001 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.447 -0.001 1 2
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
SiH3Cl chlorosilane rSiH 1.475   1.474 -0.001 1 3
TeO Tellurium monoxide rO=Te 1.825   1.824 -0.001 1 2
As4 Arsenic tetramer rAsAs 2.435   2.434 -0.001 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.645 -0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.274 -0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.080 0.000 1 2
OCSe Carbonyl selenide rC=O 1.159   1.159 0.000 1 2
CH3CH2CHO Propanal rCC 1.509   1.509 0.000 2 3
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.432 0.000 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.777 0.000 1 4
CH3I methyl iodide rCH 1.084 ±0.003 1.084 0.000 1 3
HNO3 Nitric acid rNO 1.406   1.406 0.000 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 1.992 0.000 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
C2H5I Ethyl iodide rHC 1.093   1.094 0.001 2 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.415 0.001 1 2
IF Iodine monofluoride rFI 1.910   1.911 0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
HS- mercapto anion rSH 1.343   1.345 0.001 1 2
H2Se Hydrogen selenide rSeH 1.460   1.461 0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.093 0.001 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.254 0.002 1 2
CH Methylidyne rCH 1.120   1.122 0.002 1 2
NO+ nitric oxide cation rN=O 1.066   1.068 0.002 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.002 1 3
PH phosphorus monohydride rPH 1.422   1.425 0.002 1 2
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
CF Fluoromethylidyne rCF 1.276   1.278 0.002 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.118 0.003 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.160 0.003 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.080 0.003 1 3
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
CH2CO Ketene rC=O 1.162   1.166 0.004 2 3
SiH Silylidyne rSiH 1.520   1.524 0.004 1 2
GeH germylidene rGeH 1.588   1.592 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.557 0.004 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.092 0.004 4 6
HOCl hypochlorous acid rClO 1.697 ±0.001 1.701 0.004 1 3
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.276 0.004 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.464 0.004 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.929 0.004 1 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.089 0.005 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.516 0.005 1 2
SF Monosulfur monofluoride rSF 1.599   1.604 0.005 1 2
F2 Fluorine diatomic rFF 1.412   1.417 0.005 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.229 0.005 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.356 0.005 1 4
SiH2F2 difluorosilane rSiH 1.462   1.467 0.005 1 4
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.334 0.006 1 3
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.166 0.006 2 3
SiH3F monofluorosilane rSiF 1.595   1.600 0.006 1 2
PF2 Phosphorus difluoride rPF 1.579   1.585 0.006 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.273 0.006 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.780 0.006 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.940 0.006 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.773 0.006 1 4
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.551 0.006 1 4
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.941 0.006 1 2
H2CS Thioformaldehyde rC=S 1.611   1.617 0.006 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.742 0.006 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.614 0.007 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.766 0.007 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.760 0.007 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.646 0.007 1 2
LiOH lithium hydroxide rLiO 1.582   1.589 0.007 1 2
GeF Germanium monofluoride rFGe 1.745   1.753 0.008 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.545 0.008 1 2
BO boron monoxide rB=O 1.205   1.213 0.008 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.059 0.008 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.863 0.008 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.717 0.008 1 3
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.739 0.009 1 2
MgH magnesium monohydride rMgH 1.730   1.738 0.009 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.704 0.009 1 3
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.984 0.009 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.331 0.010 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.503 0.010 2 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.638 0.010 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.600 0.010 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.665 0.010 1 2
SSO Disulfur monoxide rS=O 1.456   1.467 0.011 1 2
SO Sulfur monoxide rS=O 1.481   1.492 0.011 1 2
PN Phosphorus mononitride rP#N 1.491   1.502 0.011 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.525 0.011 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.442 0.011 1 2
BrO Bromine monoxide rOBr 1.718   1.729 0.011 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.073 0.012 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.521 0.012 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.175 0.012 1 2
GeO Germanium monoxide rOGe 1.625   1.637 0.012 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.178 0.012 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.365 0.012 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.689 0.013 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.544 0.014 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.882 0.014 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.944 0.015 1 2
SSO Disulfur monoxide rS=S 1.884   1.899 0.015 2 3
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.082 0.015 1 2
S2 Sulfur diatomic rS=S 1.889   1.904 0.015 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.484 0.015 1 2
I2 Iodine diatomic rII 2.665   2.681 0.016 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.580 0.016 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.082 0.016 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.038 0.017 1 2
PS phosphorus sulfide rP=S 1.900   1.917 0.017 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.154 0.018 1 2
C3O2 Carbon suboxide rC=O 1.146   1.165 0.019 2 4
Br2 Bromine diatomic rBrBr 2.281   2.300 0.019 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.416 0.024 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.197 0.027 1 2
C3O2 Carbon suboxide rC=C 1.251   1.279 0.028 1 2
NaLi lithium sodium rLiNa 2.889   2.965 0.076 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.326 0.084 1 2
CaO Calcium monoxide rOCa 1.822   1.944 0.122 1 2
C4H10O Methyl propyl ether rCH 1.099   1.413 0.314 1 2
173 molecules.