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Average Bond Length Differences by Model Chemistry

Calculated at PM3

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 1.764 -0.766 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.585 -0.492 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 1.806 -0.365 1 2
Na2 Sodium diatomic rNaNa 3.079   2.782 -0.297 1 2
LiCl- lithium chloride anion rLiCl 2.180   1.894 -0.286 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 1.930 -0.227 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.191 -0.201 1 2
PH+ phosphorus monohydride cation rPH 1.435   1.259 -0.177 1 2
HSSSH trisulfane rSS 2.054 ±0.000 1.888 -0.166 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.791 -0.138 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.884 -0.137 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.192 -0.128 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 1.946 -0.116 1 2
NaLi lithium sodium rLiNa 2.889   2.780 -0.109 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.028 -0.108 1 2
SiN Silicon nitride rSiN 1.575   1.472 -0.103 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.841 -0.101 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.663 -0.090 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.591 -0.086 1 2
PH phosphorus monohydride rPH 1.422   1.338 -0.084 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 1.908 -0.084 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 1.987 -0.080 1 2
PN Phosphorus mononitride rP#N 1.491   1.414 -0.077 1 2
SF Monosulfur monofluoride rSF 1.599   1.527 -0.073 1 2
H2CS Thioformaldehyde rC=S 1.611   1.539 -0.072 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.255 -0.066 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.359 -0.065 1 2
HO2 Hydroperoxy radical rOO 1.331   1.266 -0.065 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.645 -0.064 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.547 -0.063 1 2
F2 Fluorine diatomic rFF 1.412   1.350 -0.062 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.256 -0.059 1 2
GeH germylidene rGeH 1.588   1.530 -0.058 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.200 -0.058 1 2
NH2F monofluoroamine rNF 1.433   1.376 -0.057 1 2
PS phosphorus sulfide rP=S 1.900   1.845 -0.055 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.541 -0.054 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.118 -0.048 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.593 -0.047 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.583 -0.046 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.466 -0.044 1 2
As4 Arsenic tetramer rAsAs 2.435   2.392 -0.043 1 2
MgH magnesium monohydride rMgH 1.730   1.688 -0.042 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.360 -0.038 1 3
PF2 Phosphorus difluoride rPF 1.579   1.542 -0.037 1 2
LiOH lithium hydroxide rOH 0.969   0.932 -0.037 1 3
S2 Sulfur diatomic rS=S 1.889   1.853 -0.036 1 2
OH Hydroxyl radical rOH 0.970   0.937 -0.032 1 2
CH3ONO Methyl nitrite rNO 1.398   1.367 -0.031 2 6
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.295 -0.031 1 2
CH Methylidyne rCH 1.120   1.089 -0.031 1 2
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 0.999 -0.030 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.568 -0.028 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.504 -0.027 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.947 -0.027 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.622 -0.024 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.553 -0.024 1 5
CH3OCHO methyl formate rCO 1.437   1.413 -0.024 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.624 -0.023 1 2
SO Sulfur monoxide rS=O 1.481   1.458 -0.023 1 2
SSO Disulfur monoxide rS=S 1.884   1.862 -0.022 2 3
CH2 Methylene rCH 1.085   1.063 -0.022 1 2
C2H Ethynyl radical rC#C 1.217   1.195 -0.022 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.324 -0.020 2 3
IF Iodine monofluoride rFI 1.910   1.889 -0.020 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.805 -0.020 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 0.999 -0.019 2 6
PO Phosphorus monoxide rP=O 1.476   1.458 -0.018 1 2
CH3ONO Methyl nitrite rCO 1.437   1.419 -0.018 1 2
CF Fluoromethylidyne rCF 1.276   1.259 -0.018 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.095 -0.016 3 4
C5H6 Propellane rCC 1.596 ±0.005 1.580 -0.016 2 5
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.575 -0.015 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.641 -0.015 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.520 -0.015 1 2
HO2 Hydroperoxy radical rOH 0.971   0.957 -0.014 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.912 -0.013 1 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.777 -0.013 1 3
CH3ONO Methyl nitrite rN=O 1.182   1.170 -0.012 6 7
CH2NH Methanimine rCH 1.103   1.091 -0.012 1 3
SiH Silylidyne rSiH 1.520   1.508 -0.012 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.513 -0.012 1 3
BH3 boron trihydride rBH 1.190   1.180 -0.010 1 2
C8H8 cubane rCH 1.097   1.088 -0.009 1 9
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.758 -0.009 1 4
C4H8O2 Ethyl acetate rCH 1.105   1.098 -0.007 1 7
HF+ hydrogen fluoride cation rHF 1.014   1.007 -0.007 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.105 -0.007 1 5
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.267 -0.007 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.528 -0.006 1 2
CH3ONO Methyl nitrite rCH 1.102   1.096 -0.006 1 4
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.155 -0.006 2 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.405 -0.006 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.502 -0.006 1 2
LiOH lithium hydroxide rLiO 1.582   1.576 -0.005 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.324 -0.005 1 4
CH3OCHO methyl formate rCH 1.101   1.096 -0.005 3 8
CN- cyanide anion rC#N 1.177 ±0.004 1.172 -0.005 1 2
CH2NN diazomethane rC=N 1.300   1.295 -0.005 1 2
O2+ diatomic oxygen cation rOO 1.116   1.113 -0.004 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.169 -0.003 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.472 -0.003 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.512 -0.002 1 3
C3H6 Cyclopropane rCC 1.501   1.499 -0.002 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.097 -0.002 2 6
CH2NN diazomethane rN=N 1.139   1.137 -0.002 2 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.349 -0.001 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.606 -0.001 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.089 -0.001 1 3
CH4 Methane rCH 1.087 ±0.001 1.087 0.000 1 2
C2H2O2 Ethanedial rCC 1.526   1.526 0.000 1 2
OCSe Carbonyl selenide rC=O 1.159   1.159 0.000 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.707 0.001 1 2
CCl2O Phosgene rCCl 1.737   1.737 0.001 2 3
IO Iodine monoxide rIO 1.868 ±0.004 1.869 0.001 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.517 0.002 5 6
CH2O2 Dioxirane rCO 1.388 ±0.004 1.390 0.002 1 4
CH3CCH propyne rCH 1.096   1.098 0.002 1 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.117 0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.100 0.002 2 6
HNO3 Nitric acid rNO 1.406   1.408 0.002 1 2
I2 Iodine diatomic rII 2.665   2.669 0.003 1 2
CH3ONO Methyl nitrite rCH 1.090   1.093 0.003 1 3
C2H3 vinyl rCH 1.085   1.089 0.004 2 4
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.096 0.005 2 6
C2H3Cl Ethene, chloro- rCH 1.090   1.095 0.005 1 4
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.736 0.006 1 2
C2H5I Ethyl iodide rHC 1.093   1.099 0.006 2 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.486 0.006 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.135 0.007 1 2
CH3OCHO methyl formate rCH 1.086   1.093 0.007 1 5
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.164 0.007 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.097 0.007 2 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.102 0.007 1 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.098 0.007 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
C2H3Cl Ethene, chloro- rCH 1.079   1.087 0.008 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
NO+ nitric oxide cation rN=O 1.066   1.074 0.008 1 2
GeF Germanium monofluoride rFGe 1.745   1.753 0.008 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.101 0.008 1 3
SiH3F monofluorosilane rSiF 1.595   1.603 0.009 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.086 0.009 2 5
CH3CHS Thioacetaldehyde rCH 1.090   1.099 0.009 2 5
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.783 0.009 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.093 0.009 1 3
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.095 0.009 3 5
H2Se Hydrogen selenide rSeH 1.460   1.469 0.009 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.520 0.010 1 2
CH2NN diazomethane rCH 1.075   1.085 0.010 1 4
HOCl hypochlorous acid rClO 1.697 ±0.001 1.708 0.010 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.101 0.011 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.093 0.011 1 4
C5H6 Propellane rCC 1.525 ±0.002 1.536 0.011 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.748 0.012 1 2
GeO Germanium monoxide rOGe 1.625   1.637 0.012 1 2
C3H6 Cyclopropane rCH 1.083   1.095 0.012 1 4
SiH3Cl chlorosilane rSiH 1.475   1.488 0.013 1 3
C4H8O2 Ethyl acetate rC=O 1.203   1.216 0.013 2 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.098 0.014 1 2
SSO Disulfur monoxide rS=O 1.456   1.471 0.015 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.793 0.016 1 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.774 0.016 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.105 0.016 1 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.521 0.016 1 2
PO- phosphorus monoxide anion rOP 1.540   1.557 0.017 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.951 0.017 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.102 0.017 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.104 0.018 2 7
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.346 0.018 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.873 0.018 1 2
C2H Ethynyl radical rCH 1.047   1.065 0.019 1 3
C4H8O2 Ethyl acetate rCO 1.345   1.364 0.019 2 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.110 0.019 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.952 0.020 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.938 0.021 1 2
CCl2O Phosgene rC=O 1.177   1.198 0.022 1 2
CH3OCHO methyl formate rCO 1.334   1.356 0.022 2 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.586 0.022 1 2
SiH3F monofluorosilane rSiH 1.476   1.499 0.023 1 3
BF3 Borane, trifluoro- rBF 1.307   1.331 0.024 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.354 0.025 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.251 0.026 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.100 0.034 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.302 0.035 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.468 0.037 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.176 0.040 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.091 0.040 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.394 0.042 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.314 0.042 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.076 0.043 1 4
SiH2F2 difluorosilane rSiH 1.462   1.506 0.045 1 4
MgH+ magnesium monohydride cation rMgH 1.652   1.698 0.046 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.035 0.047 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.596 0.051 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.471 0.056 1 2
BrO Bromine monoxide rOBr 1.718   1.775 0.057 1 2
TeO Tellurium monoxide rO=Te 1.825   1.885 0.060 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.225 0.061 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.677 0.068 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.517 0.069 5 6
IBr Iodine monobromide rBrI 2.469 ±0.000 2.561 0.092 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.748 0.094 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.613 0.098 4 5
Cl2+ chlorine diatomic cation rClCl 1.892   1.994 0.103 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.553 0.105 1 2
Br2 Bromine diatomic rBrBr 2.281   2.443 0.162 1 2
BO boron monoxide rB=O 1.205   1.441 0.237 1 2
211 molecules.