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Average Bond Length Differences by Model Chemistry

Calculated at CCD/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.005 -0.073 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.415 -0.052 1 2
CN Cyano radical rC#N 1.172   1.130 -0.042 1 2
C2H Ethynyl radical rC#C 1.217   1.178 -0.039 1 2
C2H2O2 Ethanedial rCH 1.132   1.100 -0.032 1 3
F2 Fluorine diatomic rFF 1.412   1.387 -0.025 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.091 -0.024 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.688 -0.023 1 5
NH2F monofluoroamine rNF 1.433   1.411 -0.022 1 2
LiOH lithium hydroxide rOH 0.969   0.947 -0.022 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.133 -0.020 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.632 -0.020 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.085 -0.020 1 7
FO Oxygen monofluoride rFO 1.354   1.335 -0.019 1 2
HOBr Hypobromous acid rBrO 1.834   1.815 -0.019 2 3
C5H8 Ethenylcyclopropane rCH 1.099   1.082 -0.017 1 6
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.590 -0.017 1 2
HO2 Hydroperoxy radical rOO 1.331   1.314 -0.017 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.519 -0.016 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.015 1 2
N3 azide radical rNN 1.181   1.166 -0.015 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.624 -0.015 1 2
SiC silicon monocarbide rCSi 1.722   1.707 -0.015 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.461 -0.014 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.000 -0.014 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
H2CSe Selenoformaldehyde rC=Se 1.753   1.740 -0.014 1 2
BN boron nitride rB=N 1.325   1.312 -0.013 1 2
B2H6 Diborane rBH 1.200   1.187 -0.013 1 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.279 -0.013 1 2
CH2NH Methanimine rCH 1.103   1.090 -0.013 1 3
HCCl Chloromethylene rCH 1.119 ±0.036 1.106 -0.012 1 3
OCSe Carbonyl selenide rC=O 1.159   1.146 -0.012 1 2
O2 Oxygen diatomic rO=O 1.208   1.196 -0.012 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.585 -0.011 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.962 -0.011 1 2
O2+ diatomic oxygen cation rOO 1.116   1.106 -0.011 1 2
As2 Arsenic diatomic rAs#As 2.103   2.092 -0.010 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.922 -0.010 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.703 -0.010 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.470 -0.010 1 2
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
CH3CH2CHO Propanal rCH 1.105   1.095 -0.010 2 8
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.749 -0.010 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.666 -0.010 1 2
As4 Arsenic tetramer rAsAs 2.435   2.425 -0.010 1 2
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
HS+ sulfur monohydride cation rSH 1.374   1.366 -0.009 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.413 -0.009 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.349 -0.009 1 2
NO+ nitric oxide cation rN=O 1.066   1.057 -0.008 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.082 -0.008 1 3
CH2 Methylene rCH 1.085   1.077 -0.008 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.083 -0.008 3 9
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.084 -0.008 2 7
GeO Germanium monoxide rOGe 1.625   1.617 -0.008 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
NH4+ ammonium cation rHN 1.029 ±0.000 1.021 -0.007 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.083 -0.007 1 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.690 -0.007 1 3
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.173 -0.007 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.442 -0.007 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.083 -0.007 1 4
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.699 -0.007 1 2
CH3CH2CHO Propanal rCH 1.096   1.089 -0.007 1 5
CH3CCH propyne rCH 1.096   1.090 -0.006 1 5
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.096 -0.006 1 6
OH Hydroxyl radical rOH 0.970   0.963 -0.006 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.686 -0.006 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.434 -0.006 1 2
CH2CO Ketene rCH 1.083   1.076 -0.006 1 4
GeH germylidene rGeH 1.588   1.582 -0.006 1 2
BeO beryllium oxide rBe=O 1.331   1.325 -0.006 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.247 -0.006 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.364 -0.006 1 5
CF Fluoromethylidyne rCF 1.276   1.271 -0.005 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.920 -0.005 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.598 -0.005 1 3
CH3NO nitrosomethane rCH 1.094   1.089 -0.005 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.093 -0.005 2 6
C4H8O2 Ethyl acetate rCC 1.508   1.503 -0.005 1 2
CH2CO Ketene rC=O 1.162   1.157 -0.005 2 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.086 -0.005 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.690 -0.005 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.507 -0.004 1 2
H2Se Hydrogen selenide rSeH 1.460   1.456 -0.004 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.410 -0.004 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.521 -0.004 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.162 -0.004 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.089 -0.004 4 8
CH3CH2CHO Propanal rCC 1.509   1.505 -0.004 2 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.669 -0.004 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.340 -0.004 2 3
C4H8O2 Ethyl acetate rCO 1.345   1.342 -0.003 2 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.255 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.091 -0.003 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.079 -0.003 2 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.931 -0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.080 -0.003 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.088 -0.003 2 5
C4H8 cyclobutane rCH 1.093   1.090 -0.003 1 5
CH3CHS Thioacetaldehyde rCH 1.090   1.087 -0.003 2 5
N2 Nitrogen diatomic rN#N 1.098   1.095 -0.003 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.082 -0.003 1 2
BO boron monoxide rB=O 1.205   1.202 -0.003 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.512 -0.003 5 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.222 -0.003 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.550 -0.003 1 2
HO2 Hydroperoxy radical rOH 0.971   0.968 -0.002 1 3
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
OH- hydroxide anion rOH 0.964   0.962 -0.002 1 2
H2CS Thioformaldehyde rC=S 1.611   1.608 -0.002 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.126 -0.002 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.010 -0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.094 -0.002 1 5
CH2CHF Ethene, fluoro- rCH 1.082   1.080 -0.002 1 4
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
CH3NO nitrosomethane rCH 1.092   1.090 -0.002 1 5
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.155 -0.002 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.175 -0.002 1 2
C3H4O Cyclopropanone rCC 1.575   1.573 -0.002 3 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.735 -0.001 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.646 -0.001 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.202 -0.001 2 4
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
C2H2 Acetylene rC#C 1.203   1.202 -0.001 1 2
CH Methylidyne rCH 1.120   1.119 -0.001 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 4 7
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.171 -0.001 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.730 -0.001 1 2
CHONH2 formamide rNH 1.001   1.000 -0.001 3 6
C3H3NO Oxazole rCH 1.073 ±0.001 1.073 0.000 5 8
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.917 0.000 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.585 0.000 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.075 0.000 2 6
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.081 0.000 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.665 0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.089 0.000 1 4
H2O Water rOH 0.958 ±0.000 0.958 0.000 1 2
PN Phosphorus mononitride rP#N 1.491   1.491 0.000 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.092 0.000 3 6
BH3 boron trihydride rBH 1.190   1.190 0.000 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.092 0.000 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.777 0.000 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
GeF Germanium monofluoride rFGe 1.745   1.746 0.000 1 2
SiH3F monofluorosilane rSiH 1.476   1.477 0.001 1 3
PO- phosphorus monoxide anion rOP 1.540   1.541 0.001 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.329 0.001 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.077 0.001 1 3
HOBr Hypobromous acid rOH 0.961   0.962 0.001 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.352 0.001 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.316 0.001 1 2
C2 Carbon diatomic rC=C 1.243   1.243 0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.647 0.001 1 2
SiH3Cl chlorosilane rSiH 1.475   1.476 0.001 1 3
H2 Hydrogen diatomic rHH 0.741   0.742 0.001 1 2
BH Boron monohydride rBH 1.232   1.234 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.001 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.697 0.001 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.476 0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.001 1 3
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.630 0.001 1 2
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
SO+ sulfur monoxide cation rO=S 1.424   1.426 0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.482 0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.269 0.002 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.776 0.002 1 2
HS- mercapto anion rSH 1.343   1.345 0.002 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.711 0.002 1 3
CHONH2 formamide rNH 1.001   1.003 0.002 3 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.095 0.002 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.079 0.002 2 5
HS Mercapto radical rSH 1.341   1.343 0.002 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.465 0.003 1 2
PO Phosphorus monoxide rP=O 1.476   1.479 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.091 0.003 4 6
P2 Phosphorus diatomic rP#P 1.893   1.896 0.003 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.770 0.003 1 4
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.518 0.003 1 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.081 0.003 3 8
BF3 Borane, trifluoro- rBF 1.307   1.310 0.003 1 2
SO Sulfur monoxide rS=O 1.481   1.484 0.003 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.828 0.003 1 2
SF Monosulfur monofluoride rSF 1.599   1.603 0.003 1 2
SSO Disulfur monoxide rS=O 1.456   1.460 0.004 1 2
PH phosphorus monohydride rPH 1.422   1.426 0.004 1 2
BrO Bromine monoxide rOBr 1.718   1.721 0.004 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.549 0.004 1 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.514 0.004 1 2
BeH beryllium monohydride rBeH 1.343   1.347 0.004 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.088 0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.509 0.005 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.502 0.005 1 2
SiH Silylidyne rSiH 1.520   1.526 0.006 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.332 0.006 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.466 0.006 1 2
SSO Disulfur monoxide rS=S 1.884   1.890 0.006 2 3
NH2CONH2 Urea rNH 0.998   1.005 0.007 4 8
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.663 0.007 1 2
SiH2F2 difluorosilane rSiH 1.462   1.468 0.007 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.937 0.007 1 2
PF2 Phosphorus difluoride rPF 1.579   1.587 0.007 1 2
C3O2 Carbon suboxide rC=O 1.146   1.154 0.008 2 4
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.361 0.008 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.539 0.009 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.510 0.009 1 2
S2 Sulfur diatomic rS=S 1.889   1.900 0.011 1 2
Br2 Bromine diatomic rBrBr 2.281   2.292 0.011 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.175 0.011 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.423 0.011 1 2
MgH magnesium monohydride rMgH 1.730   1.741 0.011 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.747 0.011 1 2
SiF silicon monofluoride rSiF 1.604   1.616 0.012 1 2
SiH3F monofluorosilane rSiF 1.595   1.606 0.012 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.904 0.013 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.149 0.013 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.108 0.013 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.868 0.013 1 2
LiOH lithium hydroxide rLiO 1.582   1.595 0.014 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.789 0.014 1 2
B2 Boron diatomic rBB 1.590   1.604 0.014 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.604 0.014 1 2
C2H Ethynyl radical rCH 1.047   1.061 0.014 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.609 0.014 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.073 0.015 1 3
C3H5 Allyl radical rCH 1.069   1.084 0.015 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.446 0.015 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.667 0.015 1 2
LiO lithium oxide rLiO 1.688   1.704 0.016 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.071 0.017 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.068 0.018 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.673 0.019 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.032 0.019 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.053 0.020 1 4
Cl2 Chlorine diatomic rClCl 1.988   2.008 0.020 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.584 0.020 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.632 0.021 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.083 0.022 1 2
C3O2 Carbon suboxide rC=C 1.251   1.273 0.022 1 2
SCl sulfur monochloride rSCl 1.975   1.999 0.023 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.194 0.024 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.045 0.024 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.092 0.025 1 2
PS phosphorus sulfide rP=S 1.900   1.925 0.025 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.157 0.027 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.743 0.029 1 3
AlBr Aluminum monobromide rAlBr 2.295   2.324 0.029 1 2
Li2 Lithium diatomic rLiLi 2.673   2.703 0.030 1 2
AlC Aluminum carbide rC=Al 1.955   1.986 0.031 1 2
CuH Copper monohydride rCuH 1.463   1.494 0.032 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.925 0.038 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.304 0.039 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.409 0.048 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.989 0.063 1 2
NaLi lithium sodium rLiNa 2.889   2.952 0.063 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.512 0.064 5 6
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.279 0.239 1 3
267 molecules.