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Average Bond Length Differences by Model Chemistry

Calculated at B97D3/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.107 -0.423 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.012 -0.066 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.583 -0.013 2 5
CH3CH2CH2CH3 Butane rCH 1.117   1.109 -0.008 1 5
C2H2O2 Ethanedial rCH 1.132   1.125 -0.007 1 3
LiOH lithium hydroxide rOH 0.969   0.963 -0.007 1 3
CaC Calcium monocarbide rC#Ca 2.302   2.295 -0.006 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.099 -0.006 1 7
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.324 -0.005 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.469 -0.002 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.524 -0.001 1 2
CH3CH2CHO Propanal rCH 1.103   1.104 0.001 1 6
C4H8O2 Ethyl acetate rCC 1.515   1.518 0.003 5 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.539 0.003 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.535 0.004 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.415 0.004 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.033 0.004 1 2
C8H8 cubane rCH 1.097   1.101 0.004 1 9
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
CaO Calcium monoxide rOCa 1.822   1.827 0.005 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.502 0.005 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.326 0.005 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.186 0.006 1 3
CH3CH2CHO Propanal rCC 1.509   1.515 0.006 2 3
C4H8O2 Ethyl acetate rCC 1.508   1.514 0.006 1 2
CH3CH2CHO Propanal rCH 1.105   1.112 0.007 2 8
CH3CH2OH Ethanol rCH 1.098   1.105 0.007 1 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.980 0.007 1 2
B2H6 Diborane rBH 1.200   1.207 0.007 1 5
CH3CH2CHO Propanal rCH 1.096   1.104 0.008 1 5
C2H2O2 Ethanedial rCC 1.526   1.534 0.008 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.602 0.008 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.163 0.009 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.027 0.009 2 6
NO+ nitric oxide cation rN=O 1.066   1.075 0.009 1 2
CH2NH Methanimine rCH 1.103   1.112 0.009 1 3
CH3CCH propyne rCH 1.096   1.106 0.010 1 5
CH2CO Ketene rCH 1.083   1.093 0.010 1 4
N3 azide radical rNN 1.181   1.192 0.011 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.764 0.011 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.104 0.011 4 8
C3H6 Cyclopropane rCC 1.501   1.512 0.011 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.105 0.011 4 10
HF+ hydrogen fluoride cation rHF 1.014   1.026 0.011 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.264 0.011 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.110 0.012 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.102 0.012 2 5
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.094 0.012 2 5
O2 Oxygen diatomic rO=O 1.208   1.219 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
CN Cyano radical rC#N 1.172   1.184 0.012 1 2
C2H2 Acetylene rCH 1.063   1.076 0.013 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.103 0.013 1 3
OCSe Carbonyl selenide rC=O 1.159   1.171 0.013 1 2
C3H8 Propane rCH 1.096   1.109 0.013 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.930 0.013 1 2
HeH+ Helium hydride cation rHHe 0.790   0.803 0.013 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.488 0.013 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.104 0.013 2 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.305 0.013 1 2
F2 Fluorine diatomic rFF 1.412   1.425 0.013 1 2
C3H6 Cyclopropane rCH 1.083   1.096 0.013 1 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.238 0.013 1 2
HS+ sulfur monohydride cation rSH 1.374   1.388 0.013 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.217 0.014 2 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.099 0.014 1 2
CH2CO Ketene rC=O 1.162   1.176 0.014 2 3
N2 Nitrogen diatomic rN#N 1.098   1.112 0.014 1 2
H2O Water rOH 0.958 ±0.000 0.972 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
OCSe Carbonyl selenide rC=Se 1.709   1.724 0.015 1 3
CH3CCH propyne rCH 1.060   1.075 0.015 3 4
C2H2 Acetylene rC#C 1.203   1.218 0.015 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.106 0.015 1 2
CH3CH2CHO Propanal rCH 1.115   1.130 0.015 3 10
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.115 0.016 2 6
CO Carbon monoxide rC#O 1.128 ±0.000 1.144 0.016 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.345 0.016 1 2
H2CS Thioformaldehyde rC=S 1.611   1.627 0.016 1 2
CH3CHO Acetaldehyde rCH 1.086   1.102 0.016 2 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.093 0.016 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.098 0.016 1 4
CH4 Methane rCH 1.087 ±0.001 1.103 0.016 1 2
CH3CHO Acetaldehyde rCH 1.114   1.131 0.017 1 4
CH3CH2OH Ethanol rCH 1.088   1.105 0.017 1 5
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.712 0.017 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.105 0.017 4 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.100 0.017 1 3
C3H4 cyclopropene rCH 1.088   1.106 0.018 1 6
CH2CHF Ethene, fluoro- rCH 1.077   1.095 0.018 2 5
C3H4 cyclopropene rCH 1.072   1.090 0.018 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.110 0.018 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.553 0.018 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.103 0.018 2 4
OH Hydroxyl radical rOH 0.970   0.988 0.019 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.370 0.019 1 4
C4H8O2 Ethyl acetate rCO 1.345   1.364 0.019 2 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.440 0.019 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.434 0.020 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.109 0.020 1 4
BO boron monoxide rB=O 1.205   1.224 0.020 1 2
B2H6 Diborane rBH 1.320   1.341 0.021 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.469 0.021 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.574 0.021 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.668 0.021 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.501 0.021 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.296 0.022 1 2
SiH3Cl chlorosilane rSiH 1.475   1.497 0.022 1 3
SiH3F monofluorosilane rSiH 1.476   1.498 0.022 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.366 0.022 2 3
C2H3 vinyl rCH 1.085   1.108 0.023 2 4
H2Se Hydrogen selenide rSeH 1.460   1.483 0.023 1 2
CF Fluoromethylidyne rCF 1.276   1.299 0.023 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.352 0.023 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.116 0.023 1 3
LiOH lithium hydroxide rLiO 1.582   1.605 0.024 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.339 0.025 1 2
PN Phosphorus mononitride rP#N 1.491   1.516 0.025 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.109 0.025 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.701 0.025 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.761 0.025 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.680 0.028 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.488 0.028 1 2
CH3CH2OH Ethanol rCH 1.086   1.115 0.029 2 8
AsH3 Arsine rAsH 1.511 ±0.000 1.540 0.029 1 2
SiH2F2 difluorosilane rSiH 1.462   1.491 0.029 1 4
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.554 0.029 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.797 0.030 1 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.288 0.030 1 2
HS- mercapto anion rSH 1.343   1.373 0.030 1 2
PH phosphorus monohydride rPH 1.422   1.452 0.030 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.594 0.030 1 2
C3O2 Carbon suboxide rC=O 1.146   1.177 0.031 2 4
CH Methylidyne rCH 1.120   1.152 0.032 1 2
GeO Germanium monoxide rOGe 1.625   1.657 0.032 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.974 0.032 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.547 0.032 1 3
CrH Chromium hydride rHCr 1.655 ±0.001 1.688 0.033 1 2
OH- hydroxide anion rOH 0.964   0.997 0.033 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.959 0.034 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.969 0.035 1 2
C3O2 Carbon suboxide rC=C 1.251   1.287 0.036 1 2
GeH germylidene rGeH 1.588   1.625 0.037 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.633 0.037 1 2
SiH Silylidyne rSiH 1.520   1.558 0.038 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.812 0.038 1 2
As4 Arsenic tetramer rAsAs 2.435   2.474 0.039 1 2
PS phosphorus sulfide rP=S 1.900   1.940 0.040 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.648 0.041 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.972 0.042 1 2
HNO3 Nitric acid rNO 1.406   1.449 0.043 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.775 0.044 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.506 0.044 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.468 0.044 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.211 0.045 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.555 0.045 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.720 0.047 1 2
GeF Germanium monofluoride rFGe 1.745   1.794 0.048 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.689 0.049 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.207 0.050 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.827 0.050 1 4
S2 Sulfur diatomic rS=S 1.889   1.940 0.051 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.749 0.051 1 3
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.324 0.052 1 2
PO Phosphorus monoxide rP=O 1.476   1.528 0.052 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.520 0.053 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.106 0.055 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.910 0.055 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.666 0.055 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.633 0.056 1 5
BrO Bromine monoxide rOBr 1.718   1.774 0.056 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.815 0.056 1 2
MgH magnesium monohydride rMgH 1.730   1.786 0.057 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.724 0.059 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.229 0.059 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.225 0.061 1 2
SF Monosulfur monofluoride rSF 1.599   1.661 0.061 1 2
SSO Disulfur monoxide rS=O 1.456   1.517 0.061 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.689 0.061 1 2
Br2 Bromine diatomic rBrBr 2.281   2.342 0.061 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.157 0.062 1 2
SSO Disulfur monoxide rS=S 1.884   1.947 0.063 2 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.954 0.063 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.495 0.064 1 2
SO Sulfur monoxide rS=O 1.481   1.545 0.064 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.200 0.064 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.085 0.064 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.712 0.066 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.129 0.067 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.722 0.067 1 2
SiH3F monofluorosilane rSiF 1.595   1.662 0.068 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.518 0.070 5 6
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.422 0.070 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.138 0.071 1 2
PF2 Phosphorus difluoride rPF 1.579   1.651 0.072 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.606 0.072 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.373 0.078 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.668 0.078 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.632 0.087 1 4
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.146 0.087 1 3
CFCl chlorofluoromethylene rCCl 1.714   1.804 0.090 1 3
NaLi lithium sodium rLiNa 2.889   2.980 0.091 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.628 0.098 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.187 0.107 1 2
C4H10O Methyl propyl ether rCH 1.099   1.414 0.315 1 2
206 molecules.