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Average Bond Length Differences by Model Chemistry

Calculated at LSDA/TZVP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.102 -0.428 5 13
C5H6 Propellane rCC 1.596 ±0.005 1.548 -0.048 2 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.741 -0.034 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.441 -0.030 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.096 -0.030 3 7
NH3BF3 Amminetrifluoroboron rBN 1.673   1.646 -0.027 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.302 -0.027 1 4
CrH Chromium hydride rHCr 1.655 ±0.001 1.629 -0.026 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.239 -0.025 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.392 -0.023 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.474 -0.023 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.485 -0.023 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.502 -0.023 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.514 -0.022 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.493 -0.022 5 6
CH3CH2CH2CH3 Butane rCC 1.531   1.509 -0.022 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.454 -0.021 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.489 -0.021 2 3
F2 Fluorine diatomic rFF 1.412   1.391 -0.021 1 2
C10H8 Azulene rC:C 1.414   1.396 -0.019 7 9
HO2 Hydroperoxy radical rOO 1.331   1.313 -0.017 1 2
FO Oxygen monofluoride rFO 1.354   1.337 -0.017 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.870 -0.016 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.480 -0.013 2 3
CH3CH2CH2CH3 Butane rCH 1.117   1.105 -0.012 1 5
C10H8 Azulene rC:C 1.398   1.387 -0.011 1 3
C2H Ethynyl radical rC#C 1.217   1.206 -0.011 1 2
As4 Arsenic tetramer rAsAs 2.435   2.424 -0.011 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.350 -0.011 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.359 -0.010 1 5
LiOH lithium hydroxide rOH 0.969   0.959 -0.010 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.095 -0.010 1 7
C3H6 Cyclopropane rCC 1.501   1.491 -0.010 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.395 -0.010 2 9
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.399 -0.008 2 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.349 -0.008 1 2
B2H6 Diborane rBH 1.320   1.312 -0.008 1 3
C10H8 naphthalene rC:C 1.410   1.403 -0.007 2 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.173 -0.007 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.147 -0.006 1 2
N3 azide radical rNN 1.181   1.175 -0.006 1 2
CN Cyano radical rC#N 1.172   1.167 -0.005 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.647 -0.005 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.094 -0.005 1 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.687 -0.005 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.342 -0.003 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.174 -0.003 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.264 -0.003 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.527 -0.003 1 2
NO+ nitric oxide cation rN=O 1.066   1.063 -0.003 1 2
B2H6 Diborane rBH 1.200   1.197 -0.003 1 5
NaF sodium fluoride rNaF 1.926 ±0.000 1.924 -0.002 1 2
C10H8 Azulene rC:C 1.484   1.482 -0.002 7 8
O2 Oxygen diatomic rO=O 1.208   1.206 -0.002 1 2
BN boron nitride rB=N 1.325   1.323 -0.002 1 2
N2 Nitrogen diatomic rN#N 1.098   1.096 -0.001 1 2
C2H2 Acetylene rC#C 1.203   1.202 0.000 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.115 0.000 1 2
H2CS Thioformaldehyde rC=S 1.611   1.611 0.000 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.696 0.000 1 2
BrO Bromine monoxide rOBr 1.718   1.718 0.000 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.129 0.000 1 2
SiC silicon monocarbide rCSi 1.722   1.723 0.001 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.330 0.001 1 2
LiOH lithium hydroxide rLiO 1.582   1.583 0.002 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
BO boron monoxide rB=O 1.205   1.207 0.002 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.093 0.003 1 3
C10H8 Azulene rC:C 1.377   1.380 0.003 5 7
BF3 Borane, trifluoro- rBF 1.307   1.310 0.003 1 2
CH2 Methylene rCH 1.085   1.088 0.003 1 2
HOBr Hypobromous acid rBrO 1.834   1.838 0.004 2 3
C2 Carbon diatomic rC=C 1.243   1.246 0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.095 0.004 3 9
CH2PH Phosphaethene rCH 1.090 ±0.015 1.094 0.004 1 4
C4H8O2 Ethyl acetate rC=O 1.203   1.207 0.004 2 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.479 0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.097 0.005 2 7
HClO4 perchloric acid rOH 0.980   0.985 0.005 3 6
NH4+ ammonium cation rHN 1.029 ±0.000 1.034 0.006 1 2
C5H8O Cyclopentanone rCC 1.504   1.510 0.006 2 3
AlC Aluminum carbide rC=Al 1.955   1.961 0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.099 0.006 4 8
GeO Germanium monoxide rOGe 1.625   1.631 0.006 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.170 0.007 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.126 0.007 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.101 0.007 4 10
C3H8 Propane rCH 1.096   1.103 0.007 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.099 0.007 4 11
CH3NO nitrosomethane rCH 1.094   1.102 0.008 1 4
C4H8 cyclobutane rCH 1.093   1.101 0.008 1 5
C3H6 Cyclopropane rCH 1.083   1.091 0.008 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.090 0.008 2 5
C4H8 cyclobutane rCH 1.091   1.099 0.008 1 6
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.021 0.009 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.111 0.009 1 6
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.786 0.009 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.489 0.009 1 2
CH4 Methane rCH 1.087 ±0.001 1.096 0.009 1 2
P2 Phosphorus diatomic rP#P 1.893   1.904 0.010 1 2
C2H2 Acetylene rCH 1.063   1.073 0.010 1 3
C10H8 Azulene rCH 1.084   1.094 0.010 4 14
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.331 0.010 1 2
C10H8 Azulene rCH 1.080   1.090 0.010 9 17
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.099 0.010 4 10
BH3 boron trihydride rBH 1.190   1.201 0.011 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.785 0.011 1 2
CH3NO nitrosomethane rCH 1.092   1.103 0.011 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.110 0.011 1 6
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.089 0.012 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.087 0.012 4 7
C3H3NO Oxazole rCH 1.073 ±0.001 1.085 0.012 5 8
OH- hydroxide anion rOH 0.964   0.976 0.012 1 2
H2O Water rOH 0.958 ±0.000 0.970 0.012 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.100 0.012 4 6
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.098 0.012 1 5
BeO beryllium oxide rBe=O 1.331   1.343 0.012 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.087 0.012 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.113 0.013 3 8
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.110 0.014 1 5
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.511 0.014 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.092 0.014 3 8
B2 Boron diatomic rBB 1.590   1.604 0.014 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.750 0.014 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.106 0.014 1 3
C10H8 Azulene rCH 1.081   1.096 0.014 1 11
LiH Lithium Hydride rLiH 1.595 ±0.000 1.609 0.014 1 2
H2Se Hydrogen selenide rSeH 1.460   1.475 0.015 1 2
C10H8 Azulene rCH 1.083   1.097 0.015 5 15
LiCl lithium chloride rLiCl 2.021 ±0.000 2.036 0.016 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.932 0.016 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.496 0.016 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.527 0.016 1 2
OH Hydroxyl radical rOH 0.970   0.986 0.017 1 2
HOBr Hypobromous acid rOH 0.961   0.978 0.017 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.110 0.017 1 3
PS phosphorus sulfide rP=S 1.900   1.917 0.017 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.344 0.018 1 2
HeH+ Helium hydride cation rHHe 0.790   0.808 0.018 1 2
BeH beryllium monohydride rBeH 1.343   1.361 0.019 1 2
HS+ sulfur monohydride cation rSH 1.374   1.393 0.019 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.052 0.019 1 4
HS- mercapto anion rSH 1.343   1.363 0.019 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.685 0.020 1 2
C2H3 vinyl rCH 1.085   1.105 0.020 2 4
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.443 0.021 1 2
HO2 Hydroperoxy radical rOH 0.971   0.992 0.022 1 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.489 0.022 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.152 0.022 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.076 0.022 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.297 0.022 1 2
LiO lithium oxide rLiO 1.688   1.711 0.023 1 2
BH Boron monohydride rBH 1.232   1.256 0.023 1 2
H2 Hydrogen diatomic rHH 0.741   0.765 0.024 1 2
HS Mercapto radical rSH 1.341   1.365 0.024 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.589 0.025 1 2
SF Monosulfur monofluoride rSF 1.599   1.625 0.026 1 2
SCl sulfur monochloride rSCl 1.975   2.002 0.027 1 2
PO Phosphorus monoxide rP=O 1.476   1.503 0.027 1 2
C3H5 Allyl radical rCH 1.069   1.097 0.028 1 2
C2H Ethynyl radical rCH 1.047   1.075 0.029 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.490 0.030 1 2
Li2 Lithium diatomic rLiLi 2.673   2.703 0.030 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.345 0.030 1 2
SiH Silylidyne rSiH 1.520   1.551 0.031 1 2
SiF silicon monofluoride rSiF 1.604   1.637 0.032 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.045 0.033 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.023 0.035 1 2
SO Sulfur monoxide rS=O 1.481   1.517 0.036 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.450 0.037 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.542 0.038 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.634 0.038 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.455 0.041 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.756 0.042 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.475 0.044 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.493 0.045 5 6
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.593 0.054 1 5
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.641 0.055 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.771 0.058 1 4
KH Potassium hydride rKH 2.243 ±0.001 2.303 0.061 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.466 0.062 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.708 0.067 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.157 0.077 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.691 0.088 1 3
CaH Calcium monohydride rCaH 2.003 ±0.000 2.168 0.166 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.259 0.219 1 3
C4H10O Methyl propyl ether rCH 1.099   1.392 0.293 1 2
187 molecules.