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Average Bond Length Differences by Model Chemistry

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

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.103 -0.427 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.996 -0.081 1 2
As4 Arsenic tetramer rAsAs 2.435   2.389 -0.046 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.491 -0.039 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.150 -0.016 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.317 -0.012 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.930 -0.012 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.106 -0.011 1 5
C2H2O2 Ethanedial rCH 1.132   1.121 -0.011 1 3
LiOH lithium hydroxide rOH 0.969   0.959 -0.010 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.699 -0.010 1 3
F2 Fluorine diatomic rFF 1.412   1.403 -0.009 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.097 -0.008 1 7
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.164 -0.006 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.347 -0.006 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.152 -0.005 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.732 -0.004 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.750 -0.004 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.692 -0.003 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.931 -0.003 1 2
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.923 -0.002 1 4
B2H6 Diborane rBH 1.200   1.199 -0.001 1 5
BrO Bromine monoxide rOBr 1.718   1.716 -0.001 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.596 0.000 1 2
C8H8 cubane rCH 1.097   1.098 0.001 1 9
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.273 0.001 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.412 0.001 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.476 0.001 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.322 0.002 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.762 0.003 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.534 0.003 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.539 0.003 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.518 0.003 5 6
CH3CH2OH Ethanol rCH 1.098   1.101 0.003 1 6
CH3CH2CHO Propanal rCH 1.105   1.109 0.004 2 8
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
CH2NH Methanimine rCH 1.103   1.107 0.004 1 3
CH3CH2CHO Propanal rCC 1.509   1.513 0.004 2 3
B2H6 Diborane rBH 1.320   1.324 0.004 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.977 0.004 1 2
CH3CH2CHO Propanal rCH 1.096   1.100 0.004 1 5
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.426 0.005 1 2
C2H2O2 Ethanedial rCC 1.526   1.531 0.005 1 2
HeH+ Helium hydride cation rHHe 0.790   0.795 0.005 1 2
GeF Germanium monofluoride rFGe 1.745   1.751 0.005 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.540 0.006 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.514 0.006 1 2
CH2CO Ketene rCH 1.083   1.088 0.006 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.024 0.006 2 6
BF Boron monofluoride rBF 1.267 ±0.000 1.273 0.006 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.298 0.006 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.421 0.006 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.259 0.007 1 2
Br2 Bromine diatomic rBrBr 2.281   2.288 0.007 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.098 0.007 1 3
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
HF+ hydrogen fluoride cation rHF 1.014   1.022 0.007 1 2
LiOH lithium hydroxide rLiO 1.582   1.589 0.007 1 2
C2H2 Acetylene rCH 1.063   1.071 0.007 1 3
CrH Chromium hydride rHCr 1.655 ±0.001 1.662 0.007 1 2
C2H2 Acetylene rC#C 1.203   1.210 0.008 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.101 0.008 4 8
H2CS Thioformaldehyde rC=S 1.611   1.619 0.008 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.102 0.008 4 10
H2 Hydrogen diatomic rHH 0.741   0.750 0.008 1 2
CF Fluoromethylidyne rCF 1.276   1.284 0.008 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.098 0.008 2 5
CH3CHS Thioacetaldehyde rCH 1.098   1.106 0.008 2 6
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.359 0.008 1 4
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.864 0.009 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.457 0.009 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.233 0.009 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.573 0.009 1 2
C3H6 Cyclopropane rCH 1.083   1.092 0.009 1 4
C3H8 Propane rCH 1.096   1.105 0.009 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.562 0.009 1 2
CN Cyano radical rC#N 1.172   1.181 0.010 1 2
CH3CCH propyne rCH 1.060   1.070 0.010 3 4
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.741 0.010 1 2
HS+ sulfur monohydride cation rSH 1.374   1.384 0.010 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.503 0.010 2 3
OCSe Carbonyl selenide rC=O 1.159   1.169 0.010 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.164 0.010 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.101 0.010 2 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.927 0.010 1 2
C3H6 Cyclopropane rCC 1.501   1.512 0.011 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.096 0.011 1 2
NO+ nitric oxide cation rN=O 1.066   1.077 0.011 1 2
CH3CH2CHO Propanal rCH 1.115   1.126 0.011 3 10
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.175 0.011 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.147 0.011 1 2
BF3 Borane, trifluoro- rBF 1.307   1.318 0.011 1 2
CH4 Methane rCH 1.087 ±0.001 1.099 0.012 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.104 0.012 3 6
BO boron monoxide rB=O 1.205   1.217 0.012 1 2
C3H4 cyclopropene rCH 1.072   1.084 0.012 2 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.111 0.012 2 6
CH3CHO Acetaldehyde rCH 1.114   1.126 0.012 1 4
H2O Water rOH 0.958 ±0.000 0.970 0.012 1 2
CH3CHO Acetaldehyde rCH 1.086   1.099 0.013 2 5
H2Se Hydrogen selenide rSeH 1.460   1.473 0.013 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.089 0.013 1 3
C3H4 cyclopropene rCH 1.088   1.101 0.013 1 6
C4H8O2 Ethyl acetate rC=O 1.203   1.216 0.013 2 4
CH2CO Ketene rC=O 1.162   1.175 0.013 2 3
GeH germylidene rGeH 1.588   1.601 0.013 1 2
O2 Oxygen diatomic rO=O 1.208   1.221 0.013 1 2
N2 Nitrogen diatomic rN#N 1.098   1.111 0.013 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.128 0.013 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.095 0.013 1 4
CH3CH2OH Ethanol rCH 1.088   1.101 0.013 1 5
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.342 0.013 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.308 0.014 1 2
PN Phosphorus mononitride rP#N 1.491   1.504 0.014 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.091 0.014 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.102 0.014 4 6
SeO Selenium monoxide rSeO 1.639 ±0.001 1.654 0.014 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.096 0.014 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.661 0.014 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.143 0.015 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.104 0.015 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.106 0.015 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.344 0.015 1 3
HS- mercapto anion rSH 1.343   1.359 0.015 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.495 0.015 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.592 0.015 1 5
OH Hydroxyl radical rOH 0.970   0.985 0.015 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.623 0.016 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.790 0.016 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.361 0.016 2 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.101 0.016 2 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.291 0.016 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.109 0.017 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.693 0.017 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.784 0.017 1 4
SiH3F monofluorosilane rSiF 1.595   1.612 0.017 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.361 0.017 2 3
SiH3Cl chlorosilane rSiH 1.475   1.493 0.018 1 3
C2H3 vinyl rCH 1.085   1.103 0.018 2 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.672 0.018 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.111 0.019 1 3
SiH3F monofluorosilane rSiH 1.476   1.496 0.019 1 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.717 0.019 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.334 0.020 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.040 0.020 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.531 0.020 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.530 0.020 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.536 0.021 1 3
SF Monosulfur monofluoride rSF 1.599   1.621 0.021 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.483 0.021 1 2
PH phosphorus monohydride rPH 1.422   1.444 0.021 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.547 0.022 1 3
NaLi lithium sodium rLiNa 2.889   2.911 0.022 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.633 0.022 1 2
PS phosphorus sulfide rP=S 1.900   1.922 0.022 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.118 0.023 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.447 0.023 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.074 0.024 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.012 0.024 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.108 0.024 1 2
GeO Germanium monoxide rOGe 1.625   1.649 0.024 1 2
CH Methylidyne rCH 1.120   1.144 0.024 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.653 0.025 1 2
PF2 Phosphorus difluoride rPF 1.579   1.604 0.025 1 2
CH3CH2OH Ethanol rCH 1.086   1.111 0.025 2 8
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.485 0.025 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.283 0.025 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.616 0.026 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.956 0.026 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.269 0.026 1 2
SSO Disulfur monoxide rS=O 1.456   1.484 0.027 1 2
SiH Silylidyne rSiH 1.520   1.548 0.028 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.674 0.028 1 2
SiH2F2 difluorosilane rSiH 1.462   1.490 0.028 1 4
HNO3 Nitric acid rNO 1.406   1.434 0.028 1 2
C3H5 Allyl radical rCH 1.069   1.097 0.028 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.806 0.029 1 4
MgH magnesium monohydride rMgH 1.730   1.759 0.029 1 2
C3O2 Carbon suboxide rC=O 1.146   1.175 0.029 2 4
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.091 0.029 1 2
C3O2 Carbon suboxide rC=C 1.251   1.280 0.029 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.461 0.030 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.922 0.030 1 2
S2 Sulfur diatomic rS=S 1.889   1.920 0.031 1 2
SO Sulfur monoxide rS=O 1.481   1.513 0.032 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.566 0.032 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.101 0.034 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.631 0.036 1 2
SSO Disulfur monoxide rS=S 1.884   1.922 0.038 2 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.102 0.044 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.590 0.045 1 4
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.656 0.063 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.518 0.070 5 6
CaC Calcium monocarbide rC#Ca 2.302   2.382 0.081 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.176 0.095 1 2
CaO Calcium monoxide rOCa 1.822   1.968 0.146 1 2
C4H10O Methyl propyl ether rCH 1.099   1.411 0.312 1 2
199 molecules.