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Average Bond Length Differences by Model Chemistry

Calculated at MP4=FULL/6-31G*

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
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.094 -0.032 3 7
C2H Ethynyl radical rC#C 1.217   1.189 -0.028 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.900 -0.026 1 2
HeH+ Helium hydride cation rHHe 0.790   0.769 -0.021 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.101 -0.016 1 5
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.306 -0.015 1 2
SiC silicon monocarbide rCSi 1.722   1.707 -0.015 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.093 -0.012 1 7
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.535 -0.011 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.281 -0.011 1 2
HS+ sulfur monohydride cation rSH 1.374   1.365 -0.009 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.092 -0.007 1 6
CH3CH2CHO Propanal rCH 1.103   1.096 -0.007 1 6
LiOH lithium hydroxide rOH 0.969   0.962 -0.007 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.147 -0.006 1 2
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
B2H6 Diborane rBH 1.200   1.194 -0.006 1 5
C10H8 Azulene rC:C 1.414   1.408 -0.006 7 9
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.524 -0.006 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.110 -0.005 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.520 -0.005 1 2
CH2NH Methanimine rCH 1.103   1.099 -0.004 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.325 -0.004 1 4
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
CH3CH2CHO Propanal rCH 1.105   1.103 -0.002 2 8
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
BN boron nitride rB=N 1.325   1.323 -0.002 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.530 -0.001 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.118 -0.001 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.089 -0.001 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.515 0.000 5 6
HCl+ hydrogen chloride cation rHCl 1.315   1.315 0.000 1 2
CH3CH2CHO Propanal rCH 1.115   1.115 0.000 3 10
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.480 0.000 1 2
CH3CHO Acetaldehyde rCH 1.114   1.114 0.000 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.090 0.000 1 4
FO Oxygen monofluoride rFO 1.354   1.355 0.000 1 2
CH3CH2CHO Propanal rCH 1.096   1.097 0.001 1 5
C4H8O2 Ethyl acetate rCC 1.508   1.509 0.001 1 2
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
NH4+ ammonium cation rHN 1.029 ±0.000 1.030 0.001 1 2
CH2CO Ketene rCH 1.083   1.084 0.001 1 4
CH3NO nitrosomethane rCH 1.094   1.095 0.001 1 4
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
CH3CH2CHO Propanal rCC 1.509   1.512 0.003 2 3
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.418 0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.744 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.096 0.003 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.097 0.003 4 10
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.003 2 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.085 0.003 2 5
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.348 0.004 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.096 0.004 4 11
C10H8 Azulene rC:C 1.405 ±0.001 1.408 0.004 2 9
OCSe Carbonyl selenide rC=Se 1.709   1.713 0.004 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.501 0.004 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.600 0.004 2 5
C3H8 Propane rCH 1.096   1.100 0.004 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.103 0.004 1 6
NH3BF3 Amminetrifluoroboron rBN 1.673   1.678 0.005 1 2
C10H8 Azulene rC:C 1.398   1.403 0.005 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.480 0.005 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.569 0.005 1 2
C4H8 cyclobutane rCH 1.093   1.098 0.005 1 5
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.515 0.005 2 3
CH3NO nitrosomethane rCH 1.092   1.097 0.005 1 5
C3H6 Cyclopropane rCH 1.083   1.088 0.005 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.090 0.005 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.096 0.005 2 5
BH3 boron trihydride rBH 1.190   1.195 0.005 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.780 0.005 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.979 0.006 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.106 0.006 3 8
C2H2 Acetylene rCH 1.063   1.069 0.006 1 3
C4H8 cyclobutane rCH 1.091   1.097 0.006 1 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.099 0.007 3 6
ScH Scandium monohydride rScH 1.775 ±0.000 1.782 0.007 1 2
C3H4 cyclopropene rCH 1.088   1.095 0.007 1 6
CH4 Methane rCH 1.087 ±0.001 1.094 0.007 1 2
C3H6 Cyclopropane rCC 1.501   1.508 0.007 1 2
B2 Boron diatomic rBB 1.590   1.597 0.007 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.084 0.007 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.261 0.008 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.138 0.008 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
CH3CHO Acetaldehyde rCH 1.086   1.094 0.008 2 5
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.337 0.008 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.100 0.008 1 3
C10H8 Azulene rCH 1.084   1.093 0.009 4 14
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.095 0.009 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.098 0.009 4 10
HO2 Hydroperoxy radical rOO 1.331   1.339 0.009 1 2
C10H8 Azulene rCH 1.080   1.089 0.009 9 17
CH3CCH propyne rCH 1.060   1.069 0.009 3 4
SiH4 Silane rSiH 1.480 ±0.000 1.489 0.009 1 2
As4 Arsenic tetramer rAsAs 2.435   2.444 0.009 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.097 0.009 4 6
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.657 0.010 1 2
C3H4 cyclopropene rCH 1.072   1.082 0.010 2 4
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.336 0.010 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.275 0.010 1 2
BeH beryllium monohydride rBeH 1.343   1.353 0.010 1 2
SiH3Cl chlorosilane rSiH 1.475   1.485 0.010 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.777 0.010 1 4
C2H3 vinyl rCH 1.085   1.095 0.010 2 4
BH Boron monohydride rBH 1.232   1.243 0.011 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.285 0.011 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.515 0.011 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.504 0.011 2 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
N3 azide radical rNN 1.181   1.193 0.012 1 2
HS Mercapto radical rSH 1.341   1.352 0.012 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.954 0.012 1 2
C10H8 Azulene rCH 1.081   1.094 0.012 1 11
H2O Water rOH 0.958 ±0.000 0.970 0.012 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.473 0.013 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.064 0.013 1 2
C10H8 Azulene rCH 1.083   1.096 0.013 5 15
AlC Aluminum carbide rC=Al 1.955   1.968 0.013 1 2
OH Hydroxyl radical rOH 0.970   0.983 0.014 1 2
HO2 Hydroperoxy radical rOH 0.971   0.985 0.014 1 3
PH phosphorus monohydride rPH 1.422   1.437 0.014 1 2
LiOH lithium hydroxide rLiO 1.582   1.596 0.014 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.792 0.015 1 4
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.422 0.015 2 3
HCCl Chloromethylene rCCl 1.696 ±0.003 1.712 0.015 1 2
H2CS Thioformaldehyde rC=S 1.611   1.626 0.016 1 2
C2H2 Acetylene rC#C 1.203   1.218 0.016 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.361 0.016 2 3
BF3 Borane, trifluoro- rBF 1.307   1.323 0.016 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.711 0.016 1 3
SiH Silylidyne rSiH 1.520   1.537 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.753 0.017 1 2
BO boron monoxide rB=O 1.205   1.221 0.017 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.241 0.017 1 2
SiH2F2 difluorosilane rSiH 1.462   1.479 0.017 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.285 0.018 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.935 0.018 1 2
HS- mercapto anion rSH 1.343   1.361 0.018 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.754 0.018 1 2
NH2CONH2 Urea rNH 0.998   1.016 0.018 4 8
C10H8 Azulene rC:C 1.377   1.396 0.018 5 7
HOBr Hypobromous acid rOH 0.961   0.980 0.019 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.189 0.019 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.223 0.020 2 4
C10H8 Azulene rC:C 1.484   1.504 0.020 7 8
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.712 0.020 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.496 0.021 1 2
C2H Ethynyl radical rCH 1.047   1.068 0.022 1 3
CF Fluoromethylidyne rCF 1.276   1.298 0.022 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.575 0.022 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.118 0.022 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.668 0.022 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.215 0.023 2 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.948 0.023 1 4
C3H5 Allyl radical rCH 1.069   1.092 0.023 1 2
OH- hydroxide anion rOH 0.964   0.987 0.023 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.473 0.025 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.959 0.025 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.205 0.025 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.202 0.025 1 2
CH2CO Ketene rC=O 1.162   1.188 0.026 2 3
F2 Fluorine diatomic rFF 1.412   1.438 0.026 1 2
LiO lithium oxide rLiO 1.688   1.716 0.028 1 2
SiF silicon monofluoride rSiF 1.604   1.632 0.028 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.442 0.028 1 2
OCSe Carbonyl selenide rC=O 1.159   1.187 0.028 1 2
C5H8O Cyclopentanone rCC 1.504   1.533 0.029 2 3
NSe Nitrogen monoselenide rN=Se 1.652   1.681 0.029 1 2
H2Se Hydrogen selenide rSeH 1.460   1.489 0.029 1 2
N2 Nitrogen diatomic rN#N 1.098   1.128 0.030 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.158 0.030 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.626 0.030 1 3
MgH magnesium monohydride rMgH 1.730   1.761 0.031 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.392 0.031 1 2
O2 Oxygen diatomic rO=O 1.208   1.240 0.032 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.745 0.032 1 4
HOCl hypochlorous acid rClO 1.697 ±0.001 1.730 0.032 1 3
C3O2 Carbon suboxide rC=C 1.251   1.284 0.033 1 2
PF2 Phosphorus difluoride rPF 1.579   1.613 0.033 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.046 0.034 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.793 0.035 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.546 0.035 1 2
GeH germylidene rGeH 1.588   1.624 0.036 1 2
SF Monosulfur monofluoride rSF 1.599   1.636 0.036 1 2
P2 Phosphorus diatomic rP#P 1.893   1.930 0.037 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.051 0.038 1 2
S2 Sulfur diatomic rS=S 1.889   1.927 0.038 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.459 0.038 1 2
C2 Carbon diatomic rC=C 1.243   1.281 0.038 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.704 0.039 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.678 0.039 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.927 0.041 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.508 0.041 1 2
SCl sulfur monochloride rSCl 1.975   2.016 0.041 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.670 0.041 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.454 0.041 1 2
HOBr Hypobromous acid rBrO 1.834   1.877 0.043 2 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.541 0.043 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.475 0.044 1 2
Br2 Bromine diatomic rBrBr 2.281   2.325 0.044 1 2
NO+ nitric oxide cation rN=O 1.066   1.110 0.044 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.065 0.044 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.631 0.045 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.591 0.046 1 4
SO Sulfur monoxide rS=O 1.481   1.527 0.046 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.183 0.046 1 2
C3O2 Carbon suboxide rC=O 1.146   1.193 0.047 2 4
Cl2 Chlorine diatomic rClCl 1.988   2.035 0.047 1 2
BrO Bromine monoxide rOBr 1.718   1.765 0.047 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.762 0.048 1 3
O2+ diatomic oxygen cation rOO 1.116   1.168 0.051 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.591 0.052 1 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.647 0.052 1 2
PS phosphorus sulfide rP=S 1.900   1.953 0.053 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.135 0.057 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.486 0.062 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.671 0.064 1 2
Li2 Lithium diatomic rLiLi 2.673   2.739 0.066 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.515 0.067 5 6
PO Phosphorus monoxide rP=O 1.476   1.543 0.068 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.161 0.080 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.685 0.082 1 3
KH Potassium hydride rKH 2.243 ±0.001 2.332 0.090 1 2
BeO beryllium oxide rBe=O 1.331   1.443 0.112 1 2
GeO Germanium monoxide rOGe 1.625   1.753 0.128 1 2
CaO Calcium monoxide rOCa 1.822   1.957 0.135 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.794 0.139 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.142 0.140 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.266 0.226 1 3
C4H10O Methyl propyl ether rCH 1.099   1.418 0.319 1 2
234 molecules.