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Average Bond Length Differences by Model Chemistry

Calculated at MP2/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.988 -0.089 1 2
CP Carbon monophosphide rC#P 1.562   1.507 -0.055 1 2
SiN Silicon nitride rSiN 1.575   1.526 -0.050 1 2
CN Cyano radical rC#N 1.172   1.123 -0.049 1 2
C2H Ethynyl radical rC#C 1.217   1.170 -0.046 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.554 -0.042 1 2
SiC silicon monocarbide rCSi 1.722   1.683 -0.039 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.502 -0.033 1 2
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
GeH germylidene rGeH 1.588   1.559 -0.029 1 2
As4 Arsenic tetramer rAsAs 2.435   2.408 -0.027 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.449 -0.026 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.089 -0.026 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.092 -0.025 1 5
BrO Bromine monoxide rOBr 1.718   1.693 -0.024 1 2
HO2 Hydroperoxy radical rOO 1.331   1.307 -0.023 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.629 -0.023 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.135 -0.022 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.083 -0.022 1 7
Br2 Bromine diatomic rBrBr 2.281   2.261 -0.020 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.492 -0.019 1 2
LiOH lithium hydroxide rOH 0.969   0.950 -0.019 1 3
HOBr Hypobromous acid rBrO 1.834   1.816 -0.018 2 3
NO Nitric oxide rN=O 1.154 ±0.000 1.135 -0.018 1 2
HeH+ Helium hydride cation rHHe 0.790   0.772 -0.018 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.907 -0.018 1 4
HCCl Chloromethylene rCCl 1.696 ±0.003 1.679 -0.017 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.513 -0.017 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.304 -0.017 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.917 -0.017 1 2
CH3CH2CHO Propanal rCH 1.103   1.087 -0.016 1 6
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
HCCl Chloromethylene rCH 1.119 ±0.036 1.104 -0.015 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.694 -0.015 1 3
HS+ sulfur monohydride cation rSH 1.374   1.359 -0.015 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.465 -0.015 1 2
H2Se Hydrogen selenide rSeH 1.460   1.445 -0.015 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.000 -0.015 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.739 -0.015 1 2
F2 Fluorine diatomic rFF 1.412   1.397 -0.014 1 2
CH2NH Methanimine rCH 1.103   1.089 -0.014 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.123 -0.013 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.436 -0.013 1 2
CH2 Methylene rCH 1.085   1.073 -0.012 1 2
C2H2O2 Ethanedial rCC 1.526   1.514 -0.012 1 2
BN boron nitride rB=N 1.325   1.313 -0.012 1 2
B2H6 Diborane rBH 1.320   1.308 -0.012 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.513 -0.012 1 3
CH3CH2CHO Propanal rCH 1.105   1.093 -0.012 2 8
C8H8 cubane rCH 1.097   1.085 -0.012 1 9
N3 azide radical rNN 1.181   1.170 -0.011 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.403 -0.011 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.281 -0.011 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.503 -0.011 1 3
CH3CH2OH Ethanol rCH 1.098   1.087 -0.011 1 6
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.341 -0.011 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.460 -0.011 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.521 -0.010 1 2
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
CCl carbon monochloride rCCl 1.649   1.640 -0.010 1 2
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
HOCl hypochlorous acid rClO 1.697 ±0.001 1.688 -0.009 1 3
C4H8O2 Ethyl acetate rCC 1.508   1.499 -0.009 1 2
CH3CH2CHO Propanal rCH 1.096   1.087 -0.009 1 5
CH3CH2CHO Propanal rCC 1.509   1.500 -0.009 2 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.081 -0.009 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.506 -0.009 5 6
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.412 -0.009 1 2
CH3CCH propyne rCH 1.096   1.087 -0.009 1 5
NH4+ ammonium cation rHN 1.029 ±0.000 1.020 -0.008 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.072 -0.008 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.158 -0.008 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.010 -0.008 2 6
CH Methylidyne rCH 1.120   1.112 -0.008 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.751 -0.008 1 2
BH Boron monohydride rBH 1.232   1.225 -0.008 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.082 -0.008 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.337 -0.007 2 3
CH3CH2CHO Propanal rCC 1.523   1.516 -0.007 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.688 -0.007 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.083 -0.007 1 3
BCl boron monochloride rBCl 1.719 ±0.000 1.712 -0.007 1 2
CH3NO nitrosomethane rCH 1.094   1.087 -0.007 1 4
HOCl hypochlorous acid rOH 0.973 ±0.002 0.966 -0.007 1 2
NH Imidogen rNH 1.036   1.030 -0.007 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.085 -0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.087 -0.006 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.088 -0.006 4 10
HNO3 Nitric acid rNO 1.406   1.400 -0.006 1 2
MgO magnesium oxide rMgO 1.749   1.743 -0.006 1 2
C3H8 Propane rCH 1.096   1.090 -0.006 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.670 -0.006 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.094 -0.005 2 6
D2 Deuterium diatomic rDD 0.742   0.736 -0.005 1 2
C3H6 Cyclopropane rCH 1.083   1.078 -0.005 1 4
HD Deuterium hydride rDH 0.741   0.736 -0.005 1 2
H2 Hydrogen diatomic rHH 0.741   0.736 -0.005 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.770 -0.005 1 2
NF nitrogen fluoride rNF 1.317   1.312 -0.005 1 2
PH phosphorus monohydride rPH 1.422   1.417 -0.005 1 2
CF Fluoromethylidyne rCF 1.276   1.271 -0.005 1 2
AlS Aluminum sulfide rAlS 2.029   2.024 -0.005 1 2
SiH3F monofluorosilane rSiH 1.476   1.471 -0.005 1 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.159 -0.005 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.762 -0.005 1 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.770 -0.004 1 2
SiH3Cl chlorosilane rSiH 1.475   1.471 -0.004 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.004 1 2
BH3 boron trihydride rBH 1.190   1.186 -0.004 1 2
GeF Germanium monofluoride rFGe 1.745   1.741 -0.004 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.607 -0.004 1 2
C3H4 cyclopropene rCH 1.088   1.084 -0.004 1 6
BeH beryllium monohydride rBeH 1.343   1.339 -0.004 1 2
CH3NO nitrosomethane rCH 1.092   1.088 -0.004 1 5
SiH Silylidyne rSiH 1.520   1.516 -0.004 1 2
HS Mercapto radical rSH 1.341   1.337 -0.004 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.087 -0.004 2 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.082 -0.003 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.636 -0.003 1 2
HS- mercapto anion rSH 1.343   1.340 -0.003 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.408 -0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.079 -0.003 1 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.733 -0.003 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.501 -0.003 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.250 -0.003 1 2
DO Hydroxyl-d rDO 0.970   0.967 -0.003 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.985 -0.003 1 2
OH Hydroxyl radical rOH 0.970   0.967 -0.003 1 2
CH4 Methane rCH 1.087 ±0.001 1.085 -0.002 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.090 -0.002 3 6
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.664 -0.002 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.313 -0.002 1 2
C2H2 Acetylene rCH 1.063   1.061 -0.002 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.090 -0.002 1 3
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.729 -0.002 1 2
H2CS Thioformaldehyde rC=S 1.611   1.609 -0.001 1 2
BS boron sulfide rBS 1.609   1.608 -0.001 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.011 -0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.085 -0.001 2 5
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.273 -0.001 1 2
SCl sulfur monochloride rSCl 1.975   1.974 -0.001 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.266 -0.001 1 2
AlO Aluminum monoxide rAlO 1.618   1.617 -0.001 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.459 -0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.082 -0.001 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.092 0.000 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.076 0.000 1 3
CH3CH2OH Ethanol rCH 1.088   1.088 0.000 1 5
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.012 0.000 1 2
AlH aluminum monohydride rAlH 1.648   1.648 0.000 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.085 0.000 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.088 0.000 4 6
MgH magnesium monohydride rMgH 1.730   1.730 0.000 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.078 0.001 2 5
HO2 Hydroperoxy radical rOH 0.971   0.971 0.001 1 3
CHONH2 formamide rNH 1.001   1.002 0.001 3 6
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
C3H6 Cyclopropane rCC 1.501   1.502 0.001 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.001 1 2
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.498 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.328 0.001 1 2
OH- hydroxide anion rOH 0.964   0.965 0.001 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.919 0.001 1 2
C2H3 vinyl rCH 1.085   1.086 0.001 2 4
MgH+ magnesium monohydride cation rMgH 1.652   1.654 0.002 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.086 0.002 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.087 0.002 1 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.919 0.002 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.260 0.002 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.630 0.002 1 2
SiH2F2 difluorosilane rSiH 1.462   1.464 0.002 1 4
CH3CH2O Ethoxy radical rCH 1.086   1.088 0.002 1 4
CS carbon monosulfide rC#S 1.535   1.538 0.003 1 2
PCl phosphorus chloride rPCl 2.018   2.021 0.003 1 2
CHONH2 formamide rNH 1.001   1.004 0.003 3 5
C4H8O2 Ethyl acetate rCO 1.345   1.348 0.003 2 3
SF Monosulfur monofluoride rSF 1.599   1.603 0.003 1 2
B2 Boron diatomic rBB 1.590   1.594 0.004 1 2
Si2 Silicon diatomic rSiSi 2.246   2.250 0.004 1 2
BO boron monoxide rB=O 1.205   1.209 0.004 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.333 0.005 1 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.100 0.005 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.896 0.005 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.558 0.005 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.356 0.005 1 4
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.583 0.006 1 5
SiH3Cl chlorosilane rSiCl 2.051   2.056 0.006 1 2
OCSe Carbonyl selenide rC=O 1.159   1.165 0.006 1 2
CH3CH2OH Ethanol rCH 1.086   1.092 0.006 2 8
C4H8O2 Ethyl acetate rC=O 1.203   1.209 0.006 2 4
BF3 Borane, trifluoro- rBF 1.307   1.313 0.006 1 2
C2H2 Acetylene rC#C 1.203   1.209 0.007 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.135 0.007 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.552 0.007 1 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.040 0.007 1 4
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.069 0.007 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.066 0.008 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.603 0.008 1 2
PO- phosphorus monoxide anion rOP 1.540   1.548 0.008 1 2
PF phosphorus monofluoride rFP 1.593   1.601 0.008 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.615 0.008 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.655 0.009 1 2
PF2 Phosphorus difluoride rPF 1.579   1.588 0.009 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.543 0.009 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.097 0.009 2 7
GeO Germanium monoxide rOGe 1.625   1.634 0.010 1 2
BeCl beryllium monochloride rBeCl 1.797   1.807 0.010 1 2
S2 Sulfur diatomic rS=S 1.889   1.899 0.010 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.507 0.010 1 2
SO Sulfur monoxide rS=O 1.481   1.491 0.010 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.187 0.010 1 2
SiH3F monofluorosilane rSiF 1.595   1.605 0.011 1 2
MgS magnesium sulfide rMgS 2.143   2.153 0.011 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.078 0.011 1 2
O2 Oxygen diatomic rO=O 1.208   1.219 0.011 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.941 0.012 1 2
SSO Disulfur monoxide rS=S 1.884   1.896 0.012 2 3
SiF silicon monofluoride rSiF 1.604   1.616 0.012 1 2
BeF Beryllium monofluoride rBeF 1.361   1.373 0.012 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.512 0.012 1 2
BeS beryllium sulfide rBe=S 1.742   1.753 0.012 1 2
N2 Nitrogen diatomic rN#N 1.098   1.111 0.013 1 2
NO+ nitric oxide cation rN=O 1.066   1.079 0.013 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.308 0.013 1 2
C2H Ethynyl radical rCH 1.047   1.060 0.013 1 3
C3H5 Allyl radical rCH 1.069   1.082 0.013 1 2
C2 Carbon diatomic rC=C 1.243   1.256 0.013 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.476 0.014 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.605 0.015 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.729 0.015 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.146 0.016 1 2
PO Phosphorus monoxide rP=O 1.476   1.492 0.016 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.753 0.017 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.873 0.019 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.673 0.019 1 2
LiO lithium oxide rLiO 1.688   1.707 0.019 1 2
LiOH lithium hydroxide rLiO 1.582   1.600 0.019 1 2
SSO Disulfur monoxide rS=O 1.456   1.475 0.019 1 2
BeO beryllium oxide rBe=O 1.331   1.350 0.019 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.845 0.020 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.191 0.020 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.530 0.021 1 2
MgCl magnesium monochloride rMgCl 2.199   2.220 0.021 1 2
AlC Aluminum carbide rC=Al 1.955   1.976 0.021 1 2
C3O2 Carbon suboxide rC=O 1.146   1.168 0.022 2 4
LiF lithium fluoride rLiF 1.564 ±0.000 1.587 0.023 1 2
C3O2 Carbon suboxide rC=C 1.251   1.275 0.024 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.044 0.024 1 2
P2 Phosphorus diatomic rP#P 1.893   1.917 0.024 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.465 0.025 1 2
MgF Magnesium monofluoride rMgF 1.750   1.775 0.025 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.451 0.027 1 2
PN Phosphorus mononitride rP#N 1.491   1.520 0.029 1 2
AlN Aluminum nitride rN#Al 1.786   1.816 0.030 1 2
PS phosphorus sulfide rP=S 1.900   1.931 0.031 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.918 0.031 1 2
O2+ diatomic oxygen cation rOO 1.116   1.149 0.033 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.548 0.046 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.408 0.047 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.506 0.058 5 6
NaF sodium fluoride rNaF 1.926 ±0.000 1.999 0.074 1 2
Li2 Lithium diatomic rLiLi 2.673   2.747 0.074 1 2
NaLi lithium sodium rLiNa 2.889   2.974 0.085 1 2
FO Oxygen monofluoride rFO 1.354   1.500 0.146 1 2
267 molecules.