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Average Bond Length Differences by Model Chemistry

Calculated at MP4=FULL/6-311G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.098 -0.432 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.002 -0.075 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.721 -0.054 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.226 -0.039 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.093 -0.033 3 7
CrH Chromium hydride rHCr 1.655 ±0.001 1.623 -0.032 1 2
C2H Ethynyl radical rC#C 1.217   1.187 -0.030 1 2
SiC silicon monocarbide rCSi 1.722   1.703 -0.019 1 2
LiOH lithium hydroxide rOH 0.969   0.951 -0.018 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.303 -0.018 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.463 -0.017 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.100 -0.017 1 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.101 -0.015 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.139 -0.014 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.278 -0.014 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.315 -0.014 1 4
FO Oxygen monofluoride rFO 1.354   1.341 -0.014 1 2
HS+ sulfur monohydride cation rSH 1.374   1.361 -0.013 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.092 -0.013 1 7
HSe Selenium monohydride rSeH 1.475 ±0.010 1.464 -0.011 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.089 -0.010 1 6
B2H6 Diborane rBH 1.200   1.191 -0.009 1 5
HOCl hypochlorous acid rOH 0.973 ±0.002 0.965 -0.009 1 2
CH3CH2CHO Propanal rCH 1.103   1.095 -0.008 1 6
HO2 Hydroperoxy radical rOO 1.331   1.323 -0.007 1 2
PO Phosphorus monoxide rP=O 1.476   1.470 -0.006 1 2
SiH3Cl chlorosilane rSiH 1.475   1.469 -0.006 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.731 -0.005 1 2
CH2NH Methanimine rCH 1.103   1.098 -0.005 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.339 -0.005 2 3
LiOH lithium hydroxide rLiO 1.582   1.577 -0.005 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.005 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.016 -0.004 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.912 -0.004 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.500 -0.004 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.444 -0.004 1 2
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.542 -0.004 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.115 -0.003 1 3
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.025 -0.003 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.312 -0.003 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.592 -0.003 1 2
BN boron nitride rB=N 1.325   1.322 -0.003 1 2
C10H8 Azulene rC:C 1.414   1.412 -0.002 7 9
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.413 -0.002 1 2
GeH germylidene rGeH 1.588   1.586 -0.002 1 2
HeH+ Helium hydride cation rHHe 0.790   0.788 -0.002 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.088 -0.002 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.016 -0.002 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
BeH beryllium monohydride rBeH 1.343   1.342 -0.001 1 2
HO2 Hydroperoxy radical rOH 0.971   0.970 -0.001 1 3
H2Se Hydrogen selenide rSeH 1.460   1.459 -0.001 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.459 -0.001 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.414 -0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.096 0.000 1 5
B2H6 Diborane rBH 1.320   1.320 0.000 1 3
CH2CO Ketene rCH 1.083   1.082 0.000 1 4
OH Hydroxyl radical rOH 0.970   0.969 0.000 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.511 0.000 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.421 0.000 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.090 0.000 1 4
CH3CCH propyne rCH 1.096   1.096 0.000 1 5
CH3CH2CHO Propanal rCH 1.115   1.115 0.000 3 10
SiH2F2 difluorosilane rSiH 1.462   1.462 0.001 1 4
H2 Hydrogen diatomic rHH 0.741   0.742 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.958 0.001 1 2
CH3CHO Acetaldehyde rCH 1.114   1.115 0.001 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.537 0.001 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.532 0.001 1 2
SiH Silylidyne rSiH 1.520   1.521 0.001 1 2
CH3NO nitrosomethane rCH 1.094   1.095 0.001 1 4
HS Mercapto radical rSH 1.341   1.342 0.001 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.328 0.001 1 2
PH phosphorus monohydride rPH 1.422   1.424 0.002 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.527 0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.277 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.095 0.002 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.096 0.002 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.084 0.002 2 5
NaF sodium fluoride rNaF 1.926 ±0.000 1.929 0.003 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.518 0.003 5 6
KH Potassium hydride rKH 2.243 ±0.001 2.245 0.003 1 2
C3H8 Propane rCH 1.096   1.099 0.003 1 4
BH3 boron trihydride rBH 1.190   1.193 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.095 0.003 4 11
C2H2 Acetylene rCH 1.063   1.066 0.003 1 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.373 0.003 1 5
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.088 0.003 1 2
HS- mercapto anion rSH 1.343   1.347 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.103 0.004 1 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.095 0.004 2 5
C4H8 cyclobutane rCH 1.093   1.097 0.004 1 5
CH3NO nitrosomethane rCH 1.092   1.096 0.004 1 5
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
LiO lithium oxide rLiO 1.688   1.693 0.004 1 2
MgH magnesium monohydride rMgH 1.730   1.734 0.004 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.568 0.005 1 2
N3 azide radical rNN 1.181   1.186 0.005 1 2
C4H8 cyclobutane rCH 1.091   1.096 0.005 1 6
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.105 0.005 3 8
C3H3NO Oxazole rCO 1.357 ±0.003 1.362 0.005 1 2
C3H4 cyclopropene rCH 1.088   1.093 0.005 1 6
C4H8O2 Ethyl acetate rCC 1.508   1.513 0.005 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.082 0.005 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.653 0.006 1 2
CF Fluoromethylidyne rCF 1.276   1.282 0.006 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.098 0.006 3 6
CH3CCH propyne rCH 1.060   1.066 0.006 3 4
C3H3NO Oxazole rCH 1.075 ±0.001 1.081 0.006 4 7
C3H3NO Oxazole rCH 1.073 ±0.001 1.079 0.006 5 8
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
BH Boron monohydride rBH 1.232   1.239 0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.098 0.006 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.081 0.006 2 6
C5H8 Ethenylcyclopropane rCC 1.475   1.481 0.006 1 2
C10H8 Azulene rCH 1.084   1.091 0.007 4 14
C10H8 Azulene rCH 1.080   1.086 0.007 9 17
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.138 0.007 1 2
CH3CHO Acetaldehyde rCH 1.086   1.093 0.007 2 5
BF Boron monofluoride rBF 1.267 ±0.000 1.274 0.007 1 2
OH- hydroxide anion rOH 0.964   0.971 0.007 1 2
C10H8 Azulene rC:C 1.398   1.406 0.008 1 3
C3H4 cyclopropene rCH 1.072   1.080 0.008 2 4
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.097 0.008 4 10
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.094 0.008 1 5
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.178 0.008 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.260 0.008 1 2
CH3CH2CHO Propanal rCC 1.509   1.517 0.008 2 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
C10H8 Azulene rC:C 1.405 ±0.001 1.413 0.008 2 9
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.097 0.009 4 6
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.519 0.009 2 3
BO boron monoxide rB=O 1.205   1.214 0.009 1 2
C2H3 vinyl rCH 1.085   1.094 0.009 2 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.777 0.010 1 4
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.417 0.010 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.060 0.010 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.944 0.010 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.339 0.010 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.683 0.010 1 2
BF3 Borane, trifluoro- rBF 1.307   1.317 0.010 1 2
C10H8 Azulene rCH 1.081   1.092 0.010 1 11
C4H8O2 Ethyl acetate rC=O 1.203   1.214 0.011 2 4
C10H8 Azulene rCH 1.083   1.094 0.011 5 15
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.191 0.011 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.045 0.012 1 4
HCCl Chloromethylene rCCl 1.696 ±0.003 1.709 0.013 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.899 0.013 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.093 0.013 1 2
C3H6 Cyclopropane rCC 1.501   1.514 0.013 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.510 0.013 1 2
H2CS Thioformaldehyde rC=S 1.611   1.624 0.013 1 2
NH2CONH2 Urea rNH 0.998   1.011 0.014 4 8
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.939 0.014 1 4
CH2CO Ketene rC=O 1.162   1.176 0.014 2 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.238 0.014 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.507 0.014 2 3
C4H8O2 Ethyl acetate rCO 1.345   1.359 0.014 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.206 0.014 2 4
OCSe Carbonyl selenide rC=Se 1.709   1.723 0.014 1 3
C2H2 Acetylene rC#C 1.203   1.217 0.014 1 2
O2 Oxygen diatomic rO=O 1.208   1.222 0.014 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.957 0.015 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.611 0.015 2 5
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.790 0.016 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.793 0.016 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.194 0.017 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.146 0.018 1 2
OCSe Carbonyl selenide rC=O 1.159   1.177 0.018 1 2
C2H Ethynyl radical rCH 1.047   1.066 0.019 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.380 0.019 1 2
AlC Aluminum carbide rC=Al 1.955   1.975 0.020 1 2
N2 Nitrogen diatomic rN#N 1.098   1.118 0.021 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.023 0.021 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.116 0.021 1 2
C10H8 Azulene rC:C 1.484   1.505 0.021 7 8
C10H8 Azulene rC:C 1.377   1.399 0.022 5 7
C3H5 Allyl radical rCH 1.069   1.091 0.022 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.088 0.022 1 4
B2 Boron diatomic rBB 1.590   1.614 0.024 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.676 0.025 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.578 0.025 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.720 0.025 1 3
SiF silicon monofluoride rSiF 1.604   1.630 0.025 1 2
NO+ nitric oxide cation rN=O 1.066   1.092 0.027 1 2
O2+ diatomic oxygen cation rOO 1.116   1.143 0.027 1 2
F2 Fluorine diatomic rFF 1.412   1.439 0.027 1 2
Li2 Lithium diatomic rLiLi 2.673   2.702 0.029 1 2
PF2 Phosphorus difluoride rPF 1.579   1.609 0.030 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.442 0.030 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.724 0.032 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.464 0.033 1 2
P2 Phosphorus diatomic rP#P 1.893   1.926 0.033 1 2
C3O2 Carbon suboxide rC=C 1.251   1.284 0.033 1 2
C5H8O Cyclopentanone rCC 1.504   1.537 0.033 2 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.700 0.034 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.048 0.036 1 2
C3O2 Carbon suboxide rC=O 1.146   1.182 0.036 2 4
SeO Selenium monoxide rSeO 1.639 ±0.001 1.676 0.037 1 2
SO Sulfur monoxide rS=O 1.481   1.519 0.038 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.634 0.038 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.685 0.039 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.584 0.039 1 4
As4 Arsenic tetramer rAsAs 2.435   2.474 0.039 1 2
SF Monosulfur monofluoride rSF 1.599   1.639 0.040 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.537 0.040 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.737 0.040 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.777 0.041 1 2
S2 Sulfur diatomic rS=S 1.889   1.930 0.041 1 2
C2 Carbon diatomic rC=C 1.243   1.284 0.041 1 2
HOBr Hypobromous acid rBrO 1.834   1.877 0.043 2 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.573 0.043 1 2
Br2 Bromine diatomic rBrBr 2.281   2.325 0.044 1 2
BrO Bromine monoxide rOBr 1.718   1.762 0.045 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.760 0.046 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.585 0.046 1 5
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.187 0.051 1 2
PS phosphorus sulfide rP=S 1.900   1.952 0.052 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.476 0.052 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.065 0.052 1 2
SCl sulfur monochloride rSCl 1.975   2.030 0.055 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.641 0.056 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.816 0.057 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.526 0.059 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.688 0.060 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.049 0.061 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.670 0.063 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.518 0.070 5 6
BeO beryllium oxide rBe=O 1.331   1.413 0.082 1 2
GeO Germanium monoxide rOGe 1.625   1.720 0.096 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.810 0.097 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.747 0.144 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.258 0.218 1 3
CaO Calcium monoxide rOCa 1.822   2.118 0.296 1 2
C4H10O Methyl propyl ether rCH 1.099   1.413 0.314 1 2
240 molecules.