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Average Bond Length Differences by Model Chemistry

Calculated at PM6

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaLi lithium sodium rLiNa 2.889   1.592 -1.297 1 2
PS phosphorus sulfide rP=S 1.900   1.535 -0.365 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.188 -0.342 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.874 -0.204 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.362 -0.201 1 2
LiOH lithium hydroxide rOH 0.969   0.845 -0.124 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.526 -0.120 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.400 -0.110 1 2
HO2 Hydroperoxy radical rOO 1.331   1.229 -0.102 1 2
SiN Silicon nitride rSiN 1.575   1.498 -0.078 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.791 -0.064 1 2
GeH germylidene rGeH 1.588   1.529 -0.059 1 2
SF Monosulfur monofluoride rSF 1.599   1.542 -0.057 1 2
NH+ imidogen cation rNH 1.070 ±0.001 1.016 -0.054 1 2
NH Imidogen rNH 1.036   0.998 -0.039 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.395 -0.037 1 2
SSO Disulfur monoxide rS=O 1.456   1.421 -0.035 1 2
GeO Germanium monoxide rOGe 1.625   1.590 -0.035 1 2
H2CS Thioformaldehyde rC=S 1.611   1.581 -0.030 1 2
CH3CCH propyne rCH 1.060   1.031 -0.029 3 4
PF5 Phosphorus pentafluoride rFP 1.577   1.548 -0.029 1 5
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.136 -0.028 1 2
C2H2O2 Ethanedial rCH 1.132   1.104 -0.028 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.649 -0.027 1 2
SO Sulfur monoxide rS=O 1.481   1.456 -0.025 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.094 -0.025 1 3
C8H8 cubane rCH 1.097   1.072 -0.025 1 9
BO boron monoxide rB=O 1.205   1.181 -0.023 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.457 -0.023 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.754 -0.023 1 4
C2H Ethynyl radical rC#C 1.217   1.195 -0.022 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.732 -0.021 1 2
CF Fluoromethylidyne rCF 1.276   1.256 -0.020 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.489 -0.019 1 2
SiH2F2 difluorosilane rSiH 1.462   1.443 -0.019 1 4
SeO Selenium monoxide rSeO 1.639 ±0.001 1.621 -0.018 1 2
CH2NN diazomethane rC=N 1.300   1.284 -0.016 1 2
PF2 Phosphorus difluoride rPF 1.579   1.565 -0.015 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.314 -0.015 1 4
PN Phosphorus mononitride rP#N 1.491   1.477 -0.013 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.521 -0.013 1 2
SiH3F monofluorosilane rSiH 1.476   1.464 -0.012 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.584 -0.012 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.145 -0.012 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 1.983 -0.012 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.465 -0.010 1 2
CH3OCHO methyl formate rCH 1.101   1.092 -0.009 3 8
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.152 -0.009 2 3
C2H Ethynyl radical rCH 1.047   1.038 -0.008 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.934 -0.008 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.729 -0.007 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.689 -0.007 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.094 -0.005 2 6
HOCl hypochlorous acid rClO 1.697 ±0.001 1.692 -0.005 1 3
SSO Disulfur monoxide rS=S 1.884   1.879 -0.005 2 3
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.322 -0.005 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.101 -0.004 1 7
CH2NN diazomethane rN=N 1.139   1.135 -0.004 2 3
C10H8 Azulene rCH 1.080   1.076 -0.004 9 17
SiH3Cl chlorosilane rSiH 1.475   1.471 -0.004 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.651 -0.003 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.016 -0.003 2 6
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.772 -0.002 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.419 -0.002 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 0.965 -0.002 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.532 -0.002 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.513 -0.002 5 6
C10H8 Azulene rC:C 1.398   1.396 -0.002 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.319 -0.002 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.090 -0.001 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.170 0.000 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.767 0.000 1 4
GeF Germanium monofluoride rFGe 1.745   1.745 0.000 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.515 0.000 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.029 0.000 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.315 0.001 1 2
CHONH2 formamide rNH 1.001   1.002 0.001 3 6
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.354 0.001 1 2
H2Se Hydrogen selenide rSeH 1.460   1.462 0.002 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.593 0.002 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
C10H8 Azulene rC:C 1.405 ±0.001 1.408 0.003 2 9
N3 azide radical rNN 1.181   1.185 0.004 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.530 0.005 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.357 0.006 1 4
C4H8O2 Ethyl acetate rC=O 1.203   1.209 0.006 2 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.766 0.007 1 2
CH2NN diazomethane rCH 1.075   1.082 0.007 1 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.100 0.007 1 3
CHONH2 formamide rNH 1.001   1.008 0.007 3 5
SiH3F monofluorosilane rSiF 1.595   1.602 0.007 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.352 0.008 2 3
C2H5I Ethyl iodide rHC 1.093   1.101 0.008 2 6
CH3CCH propyne rCH 1.096   1.104 0.008 1 5
C10H8 Azulene rC:C 1.414   1.423 0.008 7 9
CH3OCHO methyl formate rCH 1.086   1.095 0.009 1 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.944 0.010 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.935 0.010 1 4
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.339 0.010 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.658 0.011 1 2
C10H8 Azulene rC:C 1.484   1.495 0.011 7 8
CH3Br methyl bromide rCH 1.082 ±0.001 1.093 0.011 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.523 0.012 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.098 0.013 2 4
HNO3 Nitric acid rNO 1.406   1.419 0.013 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.341 0.013 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.046 0.013 1 4
CH3OCHO methyl formate rCO 1.437   1.452 0.015 1 2
C10H8 Azulene rC:C 1.377   1.394 0.016 5 7
F2 Fluorine diatomic rFF 1.412   1.428 0.017 1 2
C2H2O2 Ethanedial rCC 1.526   1.543 0.017 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.488 0.017 1 2
C10H8 Azulene rCH 1.084   1.101 0.017 4 14
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.109 0.018 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.450 0.019 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.286 0.019 1 2
C10H8 Azulene rCH 1.083   1.103 0.020 5 15
C5H6 Propellane rCC 1.596 ±0.005 1.616 0.020 2 5
SbH3 Stibine rSbH 1.700 ±0.000 1.721 0.021 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.106 0.022 1 2
C10H8 Azulene rCH 1.081   1.104 0.022 1 11
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.108 0.023 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.548 0.023 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.298 0.023 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.318 0.026 1 2
C3H5 Allyl radical rCH 1.069   1.096 0.027 1 2
TeO Tellurium monoxide rO=Te 1.825   1.852 0.027 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.439 0.028 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.194 0.028 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.021 0.029 1 2
PH+ phosphorus monohydride cation rPH 1.435   1.465 0.029 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.375 0.030 2 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.050 0.030 1 2
SiH Silylidyne rSiH 1.520   1.550 0.030 1 2
PH phosphorus monohydride rPH 1.422   1.454 0.032 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 1.005 0.032 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.099 0.033 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.450 0.035 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.086 0.036 1 2
CH3OCHO methyl formate rCO 1.334   1.370 0.036 2 3
HF+ hydrogen fluoride cation rHF 1.014   1.050 0.036 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.689 0.038 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.177 0.041 1 2
LiOH lithium hydroxide rLiO 1.582   1.628 0.047 1 2
Br2 Bromine diatomic rBrBr 2.281   2.328 0.047 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.966 0.049 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.593 0.056 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.790 0.059 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.039 0.065 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.513 0.065 5 6
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.227 0.070 1 2
BrO Bromine monoxide rOBr 1.718   1.790 0.073 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.141 0.074 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.005 0.076 1 2
As4 Arsenic tetramer rAsAs 2.435   2.512 0.077 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.141 0.080 1 2
HO2 Hydroperoxy radical rOH 0.971   1.052 0.082 1 3
TeH Telluryl radical rHTe 1.656 ±0.000 1.746 0.090 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.967 0.099 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.645 0.100 1 4
LiI Lithium Iodide rLiI 2.392 ±0.000 2.528 0.136 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.782 0.333 1 2
163 molecules.