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Average Bond Length Differences by Model Chemistry

Calculated at AM1

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.717 -0.361 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.670 -0.185 1 2
PS phosphorus sulfide rP=S 1.900   1.738 -0.162 1 2
HO2 Hydroperoxy radical rOO 1.331   1.177 -0.154 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.863 -0.151 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.794 -0.135 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.036 -0.134 1 2
I2 Iodine diatomic rII 2.665   2.538 -0.127 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.038 -0.119 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.152 -0.114 1 2
PN Phosphorus mononitride rP#N 1.491   1.382 -0.109 1 2
Br2 Bromine diatomic rBrBr 2.281   2.184 -0.097 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.558 -0.096 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.072 -0.092 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.826 -0.090 1 2
GeF Germanium monofluoride rFGe 1.745   1.657 -0.088 1 2
H2CS Thioformaldehyde rC=S 1.611   1.523 -0.088 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.689 -0.088 1 4
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 1.982 -0.079 1 2
HNO3 Nitric acid rNO 1.406   1.332 -0.074 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.573 -0.073 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.064 -0.072 1 2
SF Monosulfur monofluoride rSF 1.599   1.530 -0.070 1 2
PH phosphorus monohydride rPH 1.422   1.353 -0.069 1 2
SiH Silylidyne rSiH 1.520   1.453 -0.067 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.459 -0.066 1 3
GeH germylidene rGeH 1.588   1.523 -0.065 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 1.927 -0.065 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.328 -0.064 1 2
SSO Disulfur monoxide rS=S 1.884   1.825 -0.059 2 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.589 -0.058 1 2
NH Imidogen rNH 1.036   0.987 -0.049 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.647 -0.049 1 2
PF2 Phosphorus difluoride rPF 1.579   1.530 -0.049 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.021 -0.046 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.432 -0.039 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.400 -0.031 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.905 -0.029 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.549 -0.028 1 5
SO Sulfur monoxide rS=O 1.481   1.455 -0.026 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.741 -0.026 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.919 -0.023 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.902 -0.023 1 4
C2H2O2 Ethanedial rCC 1.526   1.503 -0.023 1 2
C2H2O2 Ethanedial rCH 1.132   1.112 -0.020 1 3
C4H8O2 Ethyl acetate rCC 1.508   1.489 -0.019 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.461 -0.019 1 2
SiH3F monofluorosilane rSiH 1.476   1.458 -0.018 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.000 -0.018 2 6
CF Fluoromethylidyne rCF 1.276   1.259 -0.017 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.964 -0.016 6 8
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.716 -0.015 1 2
CHONH2 formamide rNH 1.001   0.986 -0.015 3 6
CH Methylidyne rCH 1.120   1.105 -0.015 1 2
SiH3Cl chlorosilane rSiH 1.475   1.461 -0.014 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.961 -0.012 1 2
C10H8 Azulene rC:C 1.398   1.386 -0.012 1 3
SiH2F2 difluorosilane rSiH 1.462   1.450 -0.011 1 4
CHONH2 formamide rNH 1.001   0.990 -0.011 3 5
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
HCCl Chloromethylene rCH 1.119 ±0.036 1.110 -0.008 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.338 -0.006 2 3
C4H8O2 Ethyl acetate rCC 1.515   1.509 -0.006 5 6
BO boron monoxide rB=O 1.205   1.199 -0.005 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.025 -0.003 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.270 -0.002 1 2
GeO Germanium monoxide rOGe 1.625   1.623 -0.002 1 2
N3 azide radical rNN 1.181   1.180 -0.001 1 2
CH3CCH propyne rCH 1.060   1.060 0.000 3 4
C3H6 Cyclopropane rCC 1.501   1.501 0.000 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.546 0.001 1 4
PF5 Phosphorus pentafluoride rPF 1.534   1.535 0.001 1 2
C10H8 Azulene rC:C 1.484   1.485 0.001 7 8
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.162 0.002 2 3
CH2NH Methanimine rCH 1.103   1.108 0.005 1 3
C10H8 Azulene rC:C 1.377   1.382 0.005 5 7
C10H8 Azulene rC:C 1.405 ±0.001 1.411 0.006 2 9
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.417 0.006 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.421 0.006 1 2
C10H8 Azulene rC:C 1.414   1.422 0.008 7 9
C10H8 Azulene rCH 1.080   1.088 0.008 9 17
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.284 0.009 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.338 0.009 1 4
C4H8O2 Ethyl acetate rCH 1.105   1.117 0.012 1 7
F2 Fluorine diatomic rFF 1.412   1.427 0.015 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.777 0.018 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.118 0.019 2 6
CH2CHF Ethene, fluoro- rCH 1.077   1.096 0.019 2 5
C3H6 Cyclopropane rCH 1.083   1.104 0.021 1 4
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.372 0.022 1 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.612 0.022 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.072 0.022 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.547 0.022 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.367 0.022 2 3
CH2CHF Ethene, fluoro- rCH 1.082   1.105 0.023 1 4
C10H8 Azulene rCH 1.084   1.109 0.025 4 14
CH4 Methane rCH 1.087 ±0.001 1.112 0.025 1 2
CH3CCH propyne rCH 1.096   1.121 0.025 1 5
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.540 0.025 1 3
C2H5I Ethyl iodide rHC 1.093   1.119 0.026 2 6
SiH3F monofluorosilane rSiF 1.595   1.621 0.027 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.110 0.028 1 3
C10H8 Azulene rCH 1.083   1.110 0.028 5 15
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.113 0.028 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.624 0.028 2 5
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.061 0.028 1 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.765 0.029 1 2
C10H8 Azulene rCH 1.081   1.111 0.029 1 11
C4H8O2 Ethyl acetate rC=O 1.203   1.233 0.030 2 4
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.351 0.031 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.126 0.033 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.118 0.033 2 4
HOCl hypochlorous acid rClO 1.697 ±0.001 1.733 0.036 1 3
C3H5 Allyl radical rCH 1.069   1.105 0.036 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.367 0.038 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.130 0.039 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.368 0.039 1 3
HO2 Hydroperoxy radical rOH 0.971   1.010 0.039 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.061 0.040 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.355 0.041 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.108 0.042 1 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.127 0.043 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.617 0.053 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.502 0.054 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.509 0.061 5 6
SiO Silicon monoxide rSiO 1.510 ±0.000 1.571 0.062 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.659 0.063 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.931 0.063 1 2
SSO Disulfur monoxide rS=O 1.456   1.550 0.094 1 2
BrO Bromine monoxide rOBr 1.718   1.821 0.103 1 2
130 molecules.