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Average Bond Length Differences by Model Chemistry

Calculated at B97D3/6-311G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.997 -0.080 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.578 -0.018 2 5
C2H2O2 Ethanedial rCH 1.132   1.116 -0.016 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.101 -0.016 1 5
C4H8O2 Ethyl acetate rCH 1.105   1.092 -0.013 1 7
LiOH lithium hydroxide rOH 0.969   0.956 -0.013 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.321 -0.008 1 4
CH3CH2CHO Propanal rCH 1.103   1.096 -0.007 1 6
HeH+ Helium hydride cation rHHe 0.790   0.785 -0.005 1 2
B2H6 Diborane rBH 1.200   1.196 -0.004 1 5
C5H6 Propellane rCC 1.525 ±0.002 1.521 -0.004 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.318 -0.003 1 2
C8H8 cubane rCH 1.097   1.094 -0.003 1 9
NH4+ ammonium cation rHN 1.029 ±0.000 1.026 -0.002 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
CH3CH2OH Ethanol rCH 1.098   1.097 -0.001 1 6
CH3CH2CHO Propanal rCH 1.105   1.104 -0.001 2 8
CH3CH2CHO Propanal rCH 1.096   1.096 0.000 1 5
CH2NH Methanimine rCH 1.103   1.104 0.001 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.019 0.001 2 6
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.181 0.001 1 3
CaC Calcium monocarbide rC#Ca 2.302   2.303 0.001 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.975 0.001 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.517 0.002 5 6
CH3CCH propyne rCH 1.096   1.098 0.002 1 5
HF+ hydrogen fluoride cation rHF 1.014   1.017 0.002 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.093 0.002 1 3
NO+ nitric oxide cation rN=O 1.066   1.068 0.003 1 2
CH2CO Ketene rCH 1.083   1.085 0.003 1 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.256 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.096 0.003 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.097 0.003 4 10
CH2CHCH2CH3 1-Butene rCC 1.536   1.539 0.003 1 2
HS+ sulfur monohydride cation rSH 1.374   1.378 0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.093 0.003 2 5
CH3CH2CH2CH3 Butane rCC 1.531   1.534 0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.101 0.003 2 6
NO Nitric oxide rN=O 1.154 ±0.000 1.157 0.003 1 2
CN Cyano radical rC#N 1.172   1.175 0.003 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.089 0.004 1 2
CaO Calcium monoxide rOCa 1.822   1.826 0.004 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.095 0.004 1 2
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.095 0.004 2 5
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.415 0.004 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.086 0.004 2 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.229 0.005 1 2
C3H8 Propane rCH 1.096   1.101 0.005 1 4
C2H2 Acetylene rC#C 1.203   1.207 0.005 1 2
N3 azide radical rNN 1.181   1.186 0.005 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.502 0.005 1 2
C2H2 Acetylene rCH 1.063   1.069 0.005 1 3
C3H6 Cyclopropane rCH 1.083   1.088 0.005 1 4
CH3CH2CHO Propanal rCC 1.509   1.515 0.006 2 3
OCSe Carbonyl selenide rC=O 1.159   1.165 0.006 1 2
N2 Nitrogen diatomic rN#N 1.098   1.104 0.006 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.514 0.006 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.106 0.007 2 6
CH3CH2CHO Propanal rCH 1.115   1.122 0.007 3 10
C2H2+ acetylene cation rCH 1.077 ±0.005 1.084 0.007 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.099 0.007 3 6
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.168 0.007 2 3
CH2CHF Ethene, fluoro- rCH 1.082   1.089 0.007 1 4
CH3CHO Acetaldehyde rCH 1.114   1.122 0.008 1 4
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
CH3CCH propyne rCH 1.060   1.068 0.008 3 4
CH2CO Ketene rC=O 1.162   1.170 0.008 2 3
CH3CHO Acetaldehyde rCH 1.086   1.094 0.008 2 5
C2H5I Ethyl iodide rHC 1.093   1.101 0.008 2 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.123 0.008 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.136 0.008 1 2
O2 Oxygen diatomic rO=O 1.208   1.216 0.008 1 2
H2O Water rOH 0.958 ±0.000 0.966 0.008 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.212 0.009 2 4
B2H6 Diborane rBH 1.320   1.329 0.009 1 3
C3H6 Cyclopropane rCC 1.501   1.510 0.009 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.101 0.009 1 3
C3H4 cyclopropene rCH 1.088   1.097 0.009 1 6
CH3CH2OH Ethanol rCH 1.088   1.098 0.010 1 5
H2CSe Selenoformaldehyde rC=Se 1.753   1.763 0.010 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.095 0.010 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.098 0.010 4 6
H2CS Thioformaldehyde rC=S 1.611   1.621 0.010 1 2
C2H2O2 Ethanedial rCC 1.526   1.536 0.010 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.099 0.010 1 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.302 0.010 1 2
F2 Fluorine diatomic rFF 1.412   1.422 0.010 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.087 0.010 2 5
LiOH lithium hydroxide rLiO 1.582   1.592 0.010 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.927 0.010 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.340 0.011 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.504 0.011 2 3
C3H4 cyclopropene rCH 1.072   1.083 0.011 2 4
SiH3Cl chlorosilane rSiH 1.475   1.486 0.011 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.720 0.011 1 3
PN Phosphorus mononitride rP#N 1.491   1.502 0.011 1 2
OH Hydroxyl radical rOH 0.970   0.982 0.012 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.492 0.012 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.565 0.012 1 2
SiH3F monofluorosilane rSiH 1.476   1.489 0.013 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.708 0.013 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.749 0.013 1 2
BO boron monoxide rB=O 1.205   1.218 0.013 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.098 0.014 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.108 0.015 1 3
CF Fluoromethylidyne rCF 1.276   1.291 0.015 1 2
C2H3 vinyl rCH 1.085   1.100 0.015 2 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.490 0.015 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.330 0.015 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.362 0.017 2 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.361 0.017 2 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.551 0.017 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.542 0.017 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.478 0.018 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.665 0.018 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.670 0.018 1 2
CH Methylidyne rCH 1.120   1.138 0.018 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.582 0.018 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.369 0.018 1 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.293 0.018 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.695 0.019 1 2
SiH2F2 difluorosilane rSiH 1.462   1.480 0.019 1 4
PH phosphorus monohydride rPH 1.422   1.442 0.019 1 2
CH3CH2OH Ethanol rCH 1.086   1.106 0.020 2 8
KH Potassium hydride rKH 2.243 ±0.001 2.263 0.020 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.482 0.020 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.087 0.021 1 4
GeO Germanium monoxide rOGe 1.625   1.646 0.021 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.350 0.021 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.470 0.022 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.015 0.023 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.533 0.023 1 2
HS- mercapto anion rSH 1.343   1.367 0.024 1 2
OH- hydroxide anion rOH 0.964   0.988 0.024 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.438 0.024 1 2
C3O2 Carbon suboxide rC=O 1.146   1.170 0.024 2 4
H2Se Hydrogen selenide rSeH 1.460   1.485 0.025 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.284 0.026 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.537 0.026 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.451 0.027 1 2
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
SiH Silylidyne rSiH 1.520   1.547 0.027 1 2
PS phosphorus sulfide rP=S 1.900   1.928 0.028 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.795 0.028 1 4
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.543 0.029 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.959 0.029 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.050 0.030 1 2
PO Phosphorus monoxide rP=O 1.476   1.506 0.030 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.451 0.030 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.637 0.030 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.609 0.032 1 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.629 0.033 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.975 0.033 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.665 0.033 1 2
GeH germylidene rGeH 1.588   1.622 0.034 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.204 0.034 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.889 0.034 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.960 0.035 1 4
CrH Chromium hydride rHCr 1.655 ±0.001 1.690 0.035 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.086 0.036 1 2
SiH3F monofluorosilane rSiF 1.595   1.630 0.036 1 2
As4 Arsenic tetramer rAsAs 2.435   2.472 0.037 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.972 0.038 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.678 0.038 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.769 0.038 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.813 0.039 1 2
SSO Disulfur monoxide rS=O 1.456   1.496 0.039 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.818 0.041 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.472 0.041 1 2
GeF Germanium monofluoride rFGe 1.745   1.790 0.045 1 2
S2 Sulfur diatomic rS=S 1.889   1.935 0.046 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.711 0.046 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.438 0.046 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.580 0.046 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.636 0.046 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.142 0.046 1 2
HNO3 Nitric acid rNO 1.406   1.453 0.047 1 2
SO Sulfur monoxide rS=O 1.481   1.528 0.047 1 2
PF2 Phosphorus difluoride rPF 1.579   1.627 0.047 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.702 0.048 1 2
SSO Disulfur monoxide rS=S 1.884   1.933 0.049 2 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.216 0.050 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.322 0.050 1 2
BrO Bromine monoxide rOBr 1.718   1.768 0.050 1 2
SF Monosulfur monofluoride rSF 1.599   1.650 0.051 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.662 0.051 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.113 0.051 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.749 0.052 1 3
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.210 0.053 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.729 0.056 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.123 0.056 1 2
MgH magnesium monohydride rMgH 1.730   1.786 0.057 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.524 0.057 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.222 0.058 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.354 0.059 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.820 0.061 1 2
Br2 Bromine diatomic rBrBr 2.281   2.344 0.063 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.692 0.064 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.712 0.066 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.958 0.066 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.419 0.067 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.613 0.068 1 4
C4H8O2 Ethyl acetate rCO 1.448   1.517 0.069 5 6
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.205 0.069 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.142 0.083 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.614 0.084 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.803 0.089 1 3
NaLi lithium sodium rLiNa 2.889   2.987 0.098 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.255 0.174 1 2
210 molecules.