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Average Bond Length Differences by Model Chemistry

Calculated at B97D3/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.096 -0.434 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.991 -0.087 1 2
C2H2O2 Ethanedial rCH 1.132   1.113 -0.019 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
LiOH lithium hydroxide rOH 0.969   0.953 -0.016 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.090 -0.015 1 7
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.582 -0.014 1 2
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.320 -0.009 1 4
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.312 -0.008 1 2
B2H6 Diborane rBH 1.200   1.194 -0.006 1 5
C8H8 cubane rCH 1.097   1.091 -0.006 1 9
HeH+ Helium hydride cation rHHe 0.790   0.786 -0.004 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.298 -0.004 1 2
CH3CH2CHO Propanal rCH 1.105   1.102 -0.003 2 8
CH3CH2OH Ethanol rCH 1.098   1.095 -0.003 1 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
F2 Fluorine diatomic rFF 1.412   1.409 -0.003 1 2
HS+ sulfur monohydride cation rSH 1.374   1.372 -0.003 1 2
CH2NH Methanimine rCH 1.103   1.100 -0.003 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.971 -0.003 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.290 -0.002 1 2
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.016 -0.002 2 6
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.252 -0.001 1 2
NO+ nitric oxide cation rN=O 1.066   1.065 0.000 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.090 0.000 1 3
CN Cyano radical rC#N 1.172   1.172 0.000 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.515 0.000 5 6
NO Nitric oxide rN=O 1.154 ±0.000 1.154 0.000 1 2
CH3CCH propyne rCH 1.096   1.096 0.000 1 5
CH2CO Ketene rCH 1.083   1.083 0.000 1 4
CH3CH2CH2CH3 Butane rCC 1.531   1.532 0.001 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.015 0.001 1 2
H2CS Thioformaldehyde rC=S 1.611   1.611 0.001 1 2
CaO Calcium monoxide rOCa 1.822   1.823 0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.094 0.001 4 8
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.095 0.001 4 10
CH2CHCH2CH3 1-Butene rCC 1.536   1.537 0.001 1 2
N2 Nitrogen diatomic rN#N 1.098   1.099 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.092 0.002 2 5
C3H8 Propane rCH 1.096   1.098 0.002 1 4
HOI Hypoiodous acid rOH 0.967 ±0.008 0.969 0.002 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.093 0.002 2 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.226 0.002 1 2
C2H2 Acetylene rC#C 1.203   1.205 0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.085 0.002 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.088 0.003 1 2
B2H6 Diborane rBH 1.320   1.323 0.003 1 3
C4H8O2 Ethyl acetate rCC 1.508   1.511 0.003 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.556 0.003 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.478 0.003 1 2
C2H2 Acetylene rCH 1.063   1.066 0.003 1 3
CH3CH2CHO Propanal rCH 1.115   1.119 0.004 3 10
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.103 0.004 2 6
OCSe Carbonyl selenide rC=O 1.159   1.163 0.004 1 2
PN Phosphorus mononitride rP#N 1.491   1.495 0.004 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.095 0.004 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.165 0.004 2 3
CH3CHO Acetaldehyde rCH 1.114   1.118 0.004 1 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.416 0.005 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.097 0.005 3 6
CH2CHF Ethene, fluoro- rCH 1.082   1.087 0.005 1 4
C3H6 Cyclopropane rCC 1.501   1.506 0.005 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.758 0.005 1 2
CH2CO Ketene rC=O 1.162   1.167 0.005 2 3
CH3CCH propyne rCH 1.060   1.066 0.006 3 4
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.653 0.006 1 2
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
C2H5I Ethyl iodide rHC 1.093   1.099 0.006 2 6
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
C3H4 cyclopropene rCH 1.088   1.094 0.006 1 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.121 0.006 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.083 0.006 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.281 0.006 1 2
H2O Water rOH 0.958 ±0.000 0.964 0.006 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.541 0.006 1 2
O2 Oxygen diatomic rO=O 1.208   1.214 0.007 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.099 0.007 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.351 0.007 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.716 0.007 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.487 0.007 1 2
C2H2O2 Ethanedial rCC 1.526   1.533 0.007 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.924 0.007 1 2
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
C3H4 cyclopropene rCH 1.072   1.079 0.007 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.095 0.007 4 6
CH2CHCH2CH3 1-Butene rCC 1.493   1.500 0.007 2 3
CH2CHF Ethene, fluoro- rCH 1.077   1.085 0.008 2 5
ICN Cyanogen iodide rCI 1.992 ±0.000 2.000 0.008 1 2
SiH3Cl chlorosilane rSiH 1.475   1.483 0.008 1 3
C4H8O2 Ethyl acetate rC=O 1.203   1.211 0.008 2 4
CH3CHS Thioacetaldehyde rCH 1.089   1.097 0.008 1 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
HS- mercapto anion rSH 1.343   1.352 0.008 1 2
SiH3F monofluorosilane rSiH 1.476   1.485 0.008 1 3
OH Hydroxyl radical rOH 0.970   0.978 0.009 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.324 0.009 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.338 0.009 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.705 0.010 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.425 0.011 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.620 0.011 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.621 0.011 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.747 0.011 1 2
PH phosphorus monohydride rPH 1.422   1.433 0.011 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
CF Fluoromethylidyne rCF 1.276   1.287 0.011 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.432 0.011 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.644 0.012 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.436 0.012 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.474 0.012 1 2
C2H3 vinyl rCH 1.085   1.097 0.012 2 4
PS phosphorus sulfide rP=S 1.900   1.912 0.012 1 2
BO boron monoxide rB=O 1.205   1.217 0.012 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.461 0.012 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.096 0.012 1 2
CH Methylidyne rCH 1.120   1.133 0.013 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.538 0.013 1 3
LiOH lithium hydroxide rLiO 1.582   1.595 0.013 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.690 0.014 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.359 0.014 2 3
H2Se Hydrogen selenide rSeH 1.460   1.474 0.014 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.524 0.014 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.712 0.015 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.475 0.015 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.671 0.015 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.667 0.016 1 2
SiH2F2 difluorosilane rSiH 1.462   1.477 0.016 1 4
CH3CH2OH Ethanol rCH 1.086   1.102 0.016 2 8
BrO Bromine monoxide rOBr 1.718   1.734 0.016 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.785 0.018 1 4
SSO Disulfur monoxide rS=O 1.456   1.474 0.018 1 2
GeO Germanium monoxide rOGe 1.625   1.643 0.018 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.626 0.019 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.948 0.019 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.370 0.019 1 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.277 0.019 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.085 0.019 1 4
AsH3 Arsine rAsH 1.511 ±0.000 1.530 0.019 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.450 0.019 1 2
SiH Silylidyne rSiH 1.520   1.540 0.019 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.014 0.020 1 2
SF Monosulfur monofluoride rSF 1.599   1.620 0.020 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.797 0.020 1 4
SiH3F monofluorosilane rSiF 1.595   1.615 0.020 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.349 0.021 1 3
TeO Tellurium monoxide rO=Te 1.825   1.846 0.021 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.649 0.021 1 2
SSO Disulfur monoxide rS=S 1.884   1.905 0.021 2 3
S2 Sulfur diatomic rS=S 1.889   1.910 0.021 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.598 0.021 1 5
SiH3Cl chlorosilane rSiCl 2.051   2.072 0.022 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.722 0.022 1 2
C3O2 Carbon suboxide rC=O 1.146   1.168 0.022 2 4
SO Sulfur monoxide rS=O 1.481   1.504 0.023 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.662 0.023 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.965 0.023 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.878 0.023 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.891 0.023 1 2
As4 Arsenic tetramer rAsAs 2.435   2.458 0.023 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.044 0.024 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.588 0.024 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.915 0.024 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.539 0.024 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.785 0.026 1 2
IF Iodine monofluoride rFI 1.910   1.936 0.026 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.560 0.026 1 2
C3O2 Carbon suboxide rC=C 1.251   1.277 0.026 1 2
PF2 Phosphorus difluoride rPF 1.579   1.606 0.026 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.952 0.027 1 4
CrH Chromium hydride rHCr 1.655 ±0.001 1.682 0.027 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.184 0.027 1 2
GeH germylidene rGeH 1.588   1.615 0.027 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.684 0.029 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.760 0.029 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.091 0.030 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.964 0.030 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.620 0.030 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.168 0.033 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.354 0.033 1 2
GeF Germanium monofluoride rFGe 1.745   1.779 0.033 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.465 0.033 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.426 0.034 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.206 0.035 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.201 0.035 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.810 0.035 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.172 0.036 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.103 0.036 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.193 0.036 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.582 0.037 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.684 0.038 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.134 0.038 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.203 0.039 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.314 0.042 1 2
I2 Iodine diatomic rII 2.665   2.708 0.043 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.512 0.043 1 2
HNO3 Nitric acid rNO 1.406   1.450 0.044 1 2
Br2 Bromine diatomic rBrBr 2.281   2.325 0.044 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.103 0.044 1 3
KH Potassium hydride rKH 2.243 ±0.001 2.288 0.046 1 2
MgH magnesium monohydride rMgH 1.730   1.778 0.048 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.984 0.049 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.026 0.052 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.589 0.052 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.348 0.053 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.411 0.058 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.515 0.067 5 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.612 0.082 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.187 0.107 1 2
NaLi lithium sodium rLiNa 2.889   2.996 0.107 1 2
C4H10O Methyl propyl ether rCH 1.099   1.415 0.316 1 2
216 molecules.