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Average Bond Length Differences by Model Chemistry

Calculated at CCSD(T)/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.095 -0.435 5 13
CuF Copper monofluoride rCuF 1.745 ±0.000 1.664 -0.081 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.008 -0.070 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.983 -0.068 1 2
As4 Arsenic tetramer rAsAs 2.435   2.393 -0.042 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.493 -0.037 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.431 -0.036 1 2
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.306 -0.023 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.144 -0.022 1 2
LiOH lithium hydroxide rOH 0.969   0.949 -0.020 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.097 -0.020 1 5
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.923 -0.019 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.307 -0.014 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.144 -0.013 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.002 -0.012 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.409 -0.012 1 2
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
HOBr Hypobromous acid rBrO 1.834   1.823 -0.011 2 3
CH3CH2CHO Propanal rCH 1.103   1.092 -0.011 1 6
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.282 -0.010 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.263 -0.009 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.466 -0.009 1 2
HNO3 Nitric acid rNO 1.406   1.397 -0.009 1 2
CH2NH Methanimine rCH 1.103   1.095 -0.008 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.517 -0.008 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.917 -0.008 1 4
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.527 -0.008 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.966 -0.008 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.927 -0.007 1 2
HS+ sulfur monohydride cation rSH 1.374   1.367 -0.007 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.442 -0.007 1 2
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.753 -0.006 1 2
GeH germylidene rGeH 1.588   1.582 -0.006 1 2
CH3CH2CHO Propanal rCH 1.115   1.110 -0.005 3 10
HBr hydrogen bromide rHBr 1.414 ±0.000 1.410 -0.004 1 2
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
B2H6 Diborane rBH 1.320   1.316 -0.004 1 3
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
CH2CO Ketene rCH 1.083   1.079 -0.003 1 4
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
OCSe Carbonyl selenide rC=Se 1.709   1.706 -0.003 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.914 -0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
H2CSe Selenoformaldehyde rHC 1.090   1.088 -0.003 1 3
CH3CCH propyne rCH 1.096   1.093 -0.003 1 5
C5H6 Propellane rCC 1.525 ±0.002 1.523 -0.002 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.644 -0.002 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.853 -0.002 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.349 -0.002 1 4
CH3CH2SH ethanethiol rCH 1.095   1.094 -0.001 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.694 -0.001 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.343 -0.001 2 3
SiH3Cl chlorosilane rSiH 1.475   1.474 -0.001 1 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.352 -0.001 1 2
CF Fluoromethylidyne rCF 1.276   1.276 -0.000 1 2
BrO Bromine monoxide rOBr 1.718   1.717 0.000 1 2
OCSe Carbonyl selenide rC=O 1.159   1.158 0.000 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.497 0.000 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.093 0.000 4 8
SiH3F monofluorosilane rSiH 1.476   1.476 0.000 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.094 0.000 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.082 0.000 2 5
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
C3H6 Cyclopropane rCH 1.083   1.084 0.001 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.608 0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.537 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.958 0.001 1 2
BF3 Borane, trifluoro- rBF 1.307   1.308 0.001 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.329 0.001 1 3
CH3CH2CH2CH3 Butane rCC 1.531   1.532 0.001 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.640 0.001 1 2
SiH Silylidyne rSiH 1.520   1.521 0.001 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.092 0.001 1 2
CH3CH2SH ethanethiol rCH 1.092   1.093 0.001 1 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.087 0.002 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.598 0.002 1 2
OH Hydroxyl radical rOH 0.970   0.971 0.002 1 2
H2Se Hydrogen selenide rSeH 1.460   1.462 0.002 1 2
CH3CH2SH ethanethiol rCH 1.090   1.092 0.002 2 7
C3H4 cyclopropene rCH 1.088   1.090 0.002 1 6
H2CSe Selenoformaldehyde rC=Se 1.753   1.755 0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.269 0.002 1 2
F2 Fluorine diatomic rFF 1.412   1.414 0.002 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.156 0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.085 0.003 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.317 0.003 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.256 0.003 1 2
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
HS- mercapto anion rSH 1.343   1.347 0.003 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.599 0.003 2 5
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.333 0.004 1 2
CH4 Methane rCH 1.087 ±0.001 1.091 0.004 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.278 0.004 1 2
CH3CH2CHO Propanal rCC 1.509   1.513 0.004 2 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.081 0.004 1 3
O2 Oxygen diatomic rO=O 1.208   1.212 0.004 1 2
PH phosphorus monohydride rPH 1.422   1.427 0.004 1 2
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
HOBr Hypobromous acid rOH 0.961   0.965 0.004 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.168 0.004 1 2
N3 azide radical rNN 1.181   1.186 0.005 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.465 0.005 1 2
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
LiNH2 lithium amide rLiN 1.736 ±0.003 1.741 0.005 1 2
CH Methylidyne rCH 1.120   1.125 0.005 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.083 0.006 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.098 0.006 1 3
CH2CO Ketene rC=O 1.162   1.168 0.006 2 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.094 0.006 4 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.121 0.006 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.230 0.006 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.559 0.006 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.783 0.006 1 4
MgH magnesium monohydride rMgH 1.730   1.736 0.007 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.100 0.007 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.661 0.007 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.518 0.007 1 2
BO boron monoxide rB=O 1.205   1.211 0.007 1 2
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
NO+ nitric oxide cation rN=O 1.066   1.073 0.007 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.187 0.007 1 3
NSe Nitrogen monoselenide rN=Se 1.652   1.659 0.007 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.654 0.007 1 2
SiH3F monofluorosilane rSiF 1.595   1.602 0.007 1 2
SiH2F2 difluorosilane rSiH 1.462   1.469 0.007 1 4
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
Br2 Bromine diatomic rBrBr 2.281   2.290 0.009 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.090 0.009 1 2
BN boron nitride rB=N 1.325   1.334 0.009 1 2
PF2 Phosphorus difluoride rPF 1.579   1.588 0.009 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.137 0.009 1 2
C3H6 Cyclopropane rCC 1.501   1.511 0.010 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.777 0.010 1 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.094 0.010 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.601 0.010 1 2
H2CS Thioformaldehyde rC=S 1.611   1.622 0.011 1 2
N2 Nitrogen diatomic rN#N 1.098   1.109 0.012 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.148 0.012 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.526 0.012 1 3
SF Monosulfur monofluoride rSF 1.599   1.612 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.506 0.013 2 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.558 0.013 1 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.184 0.013 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.788 0.013 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.523 0.014 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.445 0.014 1 2
PN Phosphorus mononitride rP#N 1.491   1.505 0.014 1 2
SSO Disulfur monoxide rS=O 1.456   1.471 0.014 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.712 0.015 1 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.688 0.015 1 2
LiOH lithium hydroxide rLiO 1.582   1.597 0.015 1 2
PO Phosphorus monoxide rP=O 1.476   1.492 0.016 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.693 0.017 1 2
SO Sulfur monoxide rS=O 1.481   1.498 0.017 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.068 0.017 1 2
AlN Aluminum nitride rN#Al 1.786   1.805 0.018 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.582 0.018 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.080 0.019 1 2
C3O2 Carbon suboxide rC=O 1.146   1.166 0.020 2 4
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.950 0.020 2 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.950 0.021 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.650 0.021 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.089 0.022 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.527 0.025 1 2
S2 Sulfur diatomic rS=S 1.889   1.914 0.025 1 2
C3O2 Carbon suboxide rC=C 1.251   1.276 0.025 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.014 0.026 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.995 0.028 1 2
SSO Disulfur monoxide rS=S 1.884   1.912 0.028 2 3
GeO Germanium monoxide rOGe 1.625   1.653 0.029 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.054 0.033 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.630 0.036 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.769 0.038 1 2
GeF Germanium monofluoride rFGe 1.745   1.783 0.038 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.706 0.041 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.022 0.046 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.768 0.054 1 3
NaLi lithium sodium rLiNa 2.889   2.950 0.061 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.306 0.063 1 2
CaCl calcium monochloride rClCa 2.437   2.526 0.090 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.101 0.098 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.781 0.126 1 2
CaO Calcium monoxide rOCa 1.822   1.980 0.158 1 2
C4H10O Methyl propyl ether rCH 1.099   1.409 0.310 1 2
192 molecules.