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Average Bond Length Differences by Model Chemistry

Calculated at wB97X-D/SDD

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.097 -0.433 5 13
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.418 -0.112 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.030 -0.047 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.643 -0.030 1 2
C2H2O2 Ethanedial rCH 1.132   1.102 -0.030 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
C4H8O2 Ethyl acetate rCH 1.105   1.089 -0.016 1 7
HeH+ Helium hydride cation rHHe 0.790   0.774 -0.015 1 2
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
LiOH lithium hydroxide rOH 0.969   0.959 -0.010 1 3
B2H6 Diborane rBH 1.200   1.190 -0.010 1 5
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.463 -0.008 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.010 -0.008 2 6
CH3CH2CHO Propanal rCH 1.115   1.107 -0.008 3 10
CH3CHO Acetaldehyde rCH 1.114   1.106 -0.008 1 4
CaO Calcium monoxide rOCa 1.822   1.816 -0.007 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.474 -0.006 1 2
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.026 -0.003 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.089 -0.002 1 2
CH3CCH propyne rCH 1.096   1.094 -0.002 1 5
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
H2CSe Selenoformaldehyde rHC 1.090   1.089 -0.002 1 3
C4H8O2 Ethyl acetate rCC 1.508   1.507 -0.001 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.084 -0.001 1 2
CH2CO Ketene rCH 1.083   1.082 0.000 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.091 0.000 2 5
CH3NO nitrosomethane rCH 1.094   1.094 0.000 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.098 0.000 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.093 0.000 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.094 0.000 4 10
C4H8 cyclobutane rCH 1.093   1.094 0.001 1 5
C3H6 Cyclopropane rCH 1.083   1.084 0.001 1 4
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
C3H8 Propane rCH 1.096   1.097 0.001 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.083 0.001 2 5
NaLi lithium sodium rLiNa 2.889   2.891 0.002 1 2
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.101 0.002 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
CH3NO nitrosomethane rCH 1.092   1.094 0.002 1 5
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.095 0.003 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.092 0.003 1 4
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.655 0.003 1 2
C2H2 Acetylene rCH 1.063   1.067 0.004 1 3
C2H5I Ethyl iodide rHC 1.093   1.097 0.004 2 6
CH3CH2CHO Propanal rCC 1.509   1.514 0.005 2 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.097 0.005 3 6
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.521 0.006 5 6
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.083 0.006 1 3
TeH Telluryl radical rHTe 1.656 ±0.000 1.662 0.006 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.335 0.006 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.084 0.007 2 5
LiNH2 lithium amide rLiN 1.736 ±0.003 1.743 0.007 1 2
SiH3Cl chlorosilane rSiH 1.475   1.482 0.007 1 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.091 0.007 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.231 0.007 1 2
SiH3F monofluorosilane rSiH 1.476   1.483 0.007 1 3
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.095 0.007 4 6
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.429 0.008 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.544 0.008 1 2
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
CH3CH2CH2CH3 Butane rCC 1.531   1.540 0.009 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.489 0.009 1 2
CH3CH2CHO Propanal rCC 1.523   1.533 0.010 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.710 0.010 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.470 0.010 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.706 0.011 1 3
SiH2F2 difluorosilane rSiH 1.462   1.473 0.011 1 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.985 0.011 1 2
H2O Water rOH 0.958 ±0.000 0.970 0.012 1 2
CH3CH2OH Ethanol rCH 1.086   1.100 0.014 2 8
LiOH lithium hydroxide rLiO 1.582   1.595 0.014 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.267 0.014 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 0.982 0.015 1 3
C2H2 Acetylene rC#C 1.203   1.218 0.015 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.870 0.016 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.671 0.016 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.541 0.016 1 3
C10H8 naphthalene rC:C 1.410   1.426 0.016 2 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.338 0.017 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.178 0.017 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.726 0.017 1 3
HS+ sulfur monohydride cation rSH 1.374   1.393 0.018 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.033 0.018 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.553 0.019 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.772 0.019 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.512 0.019 2 3
B2H6 Diborane rBH 1.320   1.340 0.020 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.495 0.020 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.531 0.020 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.086 0.020 1 4
CN Cyano radical rC#N 1.172   1.193 0.021 1 2
OCSe Carbonyl selenide rC=O 1.159   1.180 0.021 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.351 0.022 1 4
ICN Cyanogen iodide rCI 1.992 ±0.000 2.014 0.022 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.519 0.022 1 2
OH Hydroxyl radical rOH 0.970   0.994 0.024 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.528 0.024 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.942 0.025 1 2
CH Methylidyne rCH 1.120   1.145 0.025 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.476 0.027 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.553 0.028 1 2
C3H6 Cyclopropane rCC 1.501   1.529 0.028 1 2
N3 azide radical rNN 1.181   1.209 0.028 1 2
H2Se Hydrogen selenide rSeH 1.460   1.488 0.028 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.373 0.028 2 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.543 0.028 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.144 0.028 1 2
CH2CO Ketene rC=O 1.162   1.191 0.029 2 3
N2 Nitrogen diatomic rN#N 1.098   1.127 0.029 1 2
HNO3 Nitric acid rNO 1.406   1.435 0.029 1 2
C3O2 Carbon suboxide rC=C 1.251   1.280 0.029 1 2
MgH magnesium monohydride rMgH 1.730   1.759 0.030 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.442 0.031 1 2
BH Boron monohydride rBH 1.232   1.264 0.032 1 2
BO boron monoxide rB=O 1.205   1.236 0.032 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.324 0.032 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.446 0.032 1 2
SiH Silylidyne rSiH 1.520   1.552 0.032 1 2
F2 Fluorine diatomic rFF 1.412   1.444 0.032 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.161 0.032 1 2
OH- hydroxide anion rOH 0.964   0.996 0.032 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.376 0.032 2 3
NO+ nitric oxide cation rN=O 1.066   1.098 0.033 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.586 0.033 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.237 0.034 2 4
PH phosphorus monohydride rPH 1.422   1.456 0.034 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.189 0.035 1 2
H2CS Thioformaldehyde rC=S 1.611   1.647 0.037 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.312 0.038 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.012 0.038 1 2
PN Phosphorus mononitride rP#N 1.491   1.530 0.039 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.354 0.039 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.716 0.039 1 2
GeO Germanium monoxide rOGe 1.625   1.664 0.040 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.975 0.041 1 2
C3O2 Carbon suboxide rC=O 1.146   1.187 0.041 2 4
HS- mercapto anion rSH 1.343   1.384 0.041 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.222 0.042 1 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.510 0.043 1 2
O2 Oxygen diatomic rO=O 1.208   1.252 0.044 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.202 0.045 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.987 0.045 1 2
GeH germylidene rGeH 1.588   1.634 0.046 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.694 0.047 1 2
FO Oxygen monofluoride rFO 1.354   1.405 0.051 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.615 0.051 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.977 0.052 1 4
TeO Tellurium monoxide rO=Te 1.825   1.879 0.054 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.356 0.054 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.651 0.055 2 5
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.831 0.057 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.385 0.057 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.568 0.058 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.409 0.058 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.993 0.059 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.319 0.061 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.715 0.063 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.331 0.066 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.660 0.067 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.062 0.068 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.836 0.069 1 4
C4H8O2 Ethyl acetate rCO 1.448   1.521 0.073 5 6
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.728 0.073 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.086 0.073 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.317 0.074 1 2
CF Fluoromethylidyne rCF 1.276   1.351 0.075 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.004 0.075 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.719 0.080 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.347 0.080 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.687 0.080 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.578 0.081 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.543 0.081 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.747 0.081 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.816 0.085 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.863 0.086 1 4
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.359 0.087 1 2
PO Phosphorus monoxide rP=O 1.476   1.563 0.087 1 2
GeF Germanium monofluoride rFGe 1.745   1.835 0.090 1 2
As4 Arsenic tetramer rAsAs 2.435   2.525 0.090 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.260 0.094 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.518 0.094 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.116 0.096 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.529 0.097 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.861 0.102 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.199 0.104 1 2
PS phosphorus sulfide rP=S 1.900   2.007 0.107 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.697 0.107 1 2
SiH3F monofluorosilane rSiF 1.595   1.702 0.108 1 2
SiF silicon monofluoride rSiF 1.604   1.712 0.108 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.685 0.108 1 5
LiI Lithium Iodide rLiI 2.392 ±0.000 2.503 0.111 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.465 0.112 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.811 0.113 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.285 0.115 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.412 0.117 1 2
SO Sulfur monoxide rS=O 1.481   1.600 0.119 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.157 0.124 1 4
PF2 Phosphorus difluoride rPF 1.579   1.704 0.124 1 2
SF Monosulfur monofluoride rSF 1.599   1.724 0.125 1 2
Br2 Bromine diatomic rBrBr 2.281   2.408 0.127 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.209 0.128 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.663 0.129 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.180 0.129 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.758 0.129 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.669 0.132 1 2
BrO Bromine monoxide rOBr 1.718   1.851 0.133 1 2
SSO Disulfur monoxide rS=O 1.456   1.594 0.138 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.297 0.140 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.855 0.141 1 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.308 0.144 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.792 0.146 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.744 0.148 1 2
IO Iodine monoxide rIO 1.868 ±0.004 2.016 0.148 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.212 0.151 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.219 0.152 1 2
S2 Sulfur diatomic rS=S 1.889   2.045 0.156 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.759 0.163 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.709 0.164 1 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.300 0.164 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.782 0.172 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.619 0.188 1 2
SSO Disulfur monoxide rS=S 1.884   2.073 0.188 2 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.905 0.192 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.737 0.198 1 5
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.265 0.206 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.123 0.232 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.856 0.253 1 3
C4H10O Methyl propyl ether rCH 1.099   1.442 0.343 1 2
243 molecules.