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Average Bond Length Differences by Model Chemistry

Calculated at B2PLYP=FULLultrafine/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.092 -0.438 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.995 -0.083 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.623 -0.029 1 2
C2H2O2 Ethanedial rCH 1.132   1.104 -0.028 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
C4H8O2 Ethyl acetate rCH 1.105   1.086 -0.019 1 7
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.518 -0.017 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.459 -0.016 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.016 1 2
LiOH lithium hydroxide rOH 0.969   0.953 -0.016 1 3
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
HS+ sulfur monohydride cation rSH 1.374   1.362 -0.012 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.317 -0.012 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.469 -0.011 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.585 -0.011 2 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.282 -0.010 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.520 -0.010 1 2
CH2NH Methanimine rCH 1.103   1.094 -0.009 1 3
B2H6 Diborane rBH 1.320   1.311 -0.009 1 3
C5H6 Propellane rCC 1.525 ±0.002 1.516 -0.009 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
C8H8 cubane rCH 1.097   1.088 -0.009 1 9
LiF lithium fluoride rLiF 1.564 ±0.000 1.555 -0.009 1 2
CH3CH2CHO Propanal rCH 1.105   1.097 -0.008 2 8
C2H2O2 Ethanedial rCC 1.526   1.518 -0.008 1 2
CH2 Methylene rCH 1.085   1.077 -0.008 1 2
HeH+ Helium hydride cation rHHe 0.790   0.783 -0.007 1 2
H2Se Hydrogen selenide rSeH 1.460   1.454 -0.006 1 2
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
C2H Ethynyl radical rC#C 1.217   1.211 -0.006 1 2
CH3CH2CHO Propanal rCH 1.115   1.109 -0.006 3 10
H2CSe Selenoformaldehyde rHC 1.090   1.085 -0.005 1 3
CH3CHO Acetaldehyde rCH 1.114   1.109 -0.005 1 4
CH3CCH propyne rCH 1.096   1.091 -0.005 1 5
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.005 1 2
CH2CO Ketene rCH 1.083   1.078 -0.004 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.493 -0.004 1 2
CH3NO nitrosomethane rCH 1.094   1.090 -0.004 1 4
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.521 -0.004 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.444 -0.004 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
CH3CHS Thioacetaldehyde rCH 1.098   1.094 -0.004 2 6
H2CSe Selenoformaldehyde rC=Se 1.753   1.750 -0.003 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.411 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.090 -0.003 4 8
HOCl hypochlorous acid rOH 0.973 ±0.002 0.970 -0.003 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.012 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.091 -0.003 4 10
CH2CHCH2CH3 1-Butene rCC 1.536   1.533 -0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.739 -0.003 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.080 -0.002 2 5
C4H8O2 Ethyl acetate rCC 1.515   1.513 -0.002 5 6
CH3CHS Thioacetaldehyde rCH 1.090   1.088 -0.002 2 5
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.089 -0.002 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.707 -0.002 1 3
C3H8 Propane rCH 1.096   1.094 -0.002 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.342 -0.002 2 3
CH3CH2CH2CH3 Butane rCC 1.531   1.529 -0.002 1 2
F2 Fluorine diatomic rFF 1.412   1.410 -0.002 1 2
C4H8 cyclobutane rCH 1.093   1.092 -0.002 1 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.263 -0.001 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.090 -0.001 2 5
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
C4H8O2 Ethyl acetate rCC 1.508   1.507 -0.001 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.510 -0.001 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.479 -0.001 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.098 -0.001 2 6
SiH3Cl chlorosilane rSiH 1.475   1.474 -0.001 1 3
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.084 -0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.522 -0.001 1 2
CH3NO nitrosomethane rCH 1.092   1.092 0.000 1 5
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.411 0.000 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.467 0.000 1 2
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
HCl+ hydrogen chloride cation rHCl 1.315   1.315 0.000 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.421 0.000 1 2
GeH germylidene rGeH 1.588   1.588 0.000 1 2
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
SiH3F monofluorosilane rSiH 1.476   1.477 0.001 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.093 0.001 3 6
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.696 0.001 1 3
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
As4 Arsenic tetramer rAsAs 2.435   2.436 0.001 1 2
C3H4 cyclopropene rCH 1.088   1.090 0.002 1 6
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.255 0.002 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.657 0.002 1 2
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.002 1 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.331 0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.092 0.003 1 4
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.173 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.095 0.003 1 3
FO Oxygen monofluoride rFO 1.354   1.357 0.003 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.080 0.003 1 3
BH Boron monohydride rBH 1.232   1.236 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.091 0.003 4 6
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.278 0.004 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.464 0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.089 0.004 2 4
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
PH phosphorus monohydride rPH 1.422   1.426 0.004 1 2
HNO3 Nitric acid rNO 1.406   1.410 0.004 1 2
H2O Water rOH 0.958 ±0.000 0.962 0.004 1 2
LiOH lithium hydroxide rLiO 1.582   1.586 0.005 1 2
CH Methylidyne rCH 1.120   1.125 0.005 1 2
OH Hydroxyl radical rOH 0.970   0.975 0.005 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.509 0.005 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.922 0.006 1 2
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
C10H8 naphthalene rC:C 1.410   1.416 0.006 2 3
HS- mercapto anion rSH 1.343   1.349 0.006 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.742 0.006 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.099 0.006 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.231 0.007 1 2
H2CS Thioformaldehyde rC=S 1.611   1.618 0.007 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.949 0.007 1 2
SiH Silylidyne rSiH 1.520   1.527 0.007 1 2
N3 azide radical rNN 1.181   1.188 0.007 1 2
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.091 0.007 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.782 0.007 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.505 0.008 1 2
SiH2F2 difluorosilane rSiH 1.462   1.470 0.008 1 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.501 0.008 2 3
C4H8O2 Ethyl acetate rCO 1.345   1.354 0.009 2 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.562 0.009 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.361 0.010 1 4
BO boron monoxide rB=O 1.205   1.214 0.010 1 2
OCSe Carbonyl selenide rC=O 1.159   1.169 0.010 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.525 0.011 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.687 0.011 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.658 0.011 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.214 0.011 2 4
CN Cyano radical rC#N 1.172   1.183 0.011 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.364 0.012 1 2
CF Fluoromethylidyne rCF 1.276   1.288 0.012 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.307 0.012 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.341 0.012 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.780 0.013 1 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.667 0.013 1 2
CH2CO Ketene rC=O 1.162   1.175 0.013 2 3
MgH magnesium monohydride rMgH 1.730   1.743 0.013 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.128 0.013 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.167 0.013 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.194 0.014 1 3
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.286 0.014 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.143 0.015 1 2
OH- hydroxide anion rOH 0.964   0.979 0.015 1 2
N2 Nitrogen diatomic rN#N 1.098   1.114 0.016 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.594 0.017 1 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.613 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.017 1 3
SiH3F monofluorosilane rSiF 1.595   1.612 0.018 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.872 0.018 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.943 0.018 1 4
NO+ nitric oxide cation rN=O 1.066   1.084 0.018 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.068 0.018 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.031 0.018 1 2
GeF Germanium monofluoride rFGe 1.745   1.764 0.019 1 2
O2 Oxygen diatomic rO=O 1.208   1.226 0.019 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.797 0.020 1 4
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.751 0.020 1 2
NaLi lithium sodium rLiNa 2.889   2.909 0.020 1 2
PN Phosphorus mononitride rP#N 1.491   1.511 0.020 1 2
SiF silicon monofluoride rSiF 1.604   1.625 0.020 1 2
PS phosphorus sulfide rP=S 1.900   1.921 0.021 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.955 0.021 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.667 0.021 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.694 0.021 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.054 0.021 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.951 0.021 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.118 0.022 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.533 0.023 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.721 0.024 1 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.486 0.024 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.614 0.024 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.738 0.025 1 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.284 0.026 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.192 0.026 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.785 0.026 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.183 0.026 1 2
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
PF2 Phosphorus difluoride rPF 1.579   1.607 0.028 1 2
SF Monosulfur monofluoride rSF 1.599   1.627 0.028 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.624 0.028 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.090 0.028 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.453 0.029 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.096 0.029 1 2
C3O2 Carbon suboxide rC=O 1.146   1.176 0.030 2 4
PO Phosphorus monoxide rP=O 1.476   1.507 0.031 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.566 0.032 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.113 0.032 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.661 0.032 1 2
Br2 Bromine diatomic rBrBr 2.281   2.314 0.033 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.641 0.034 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.673 0.034 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.699 0.034 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.055 0.035 1 2
BrO Bromine monoxide rOBr 1.718   1.753 0.036 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.199 0.036 1 2
S2 Sulfur diatomic rS=S 1.889   1.925 0.036 1 2
GeO Germanium monoxide rOGe 1.625   1.661 0.036 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.096 0.037 1 3
SCl sulfur monochloride rSCl 1.975   2.013 0.038 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.649 0.038 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.174 0.038 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.470 0.039 1 2
SSO Disulfur monoxide rS=O 1.456   1.497 0.041 1 2
SO Sulfur monoxide rS=O 1.481   1.522 0.041 1 2
SSO Disulfur monoxide rS=S 1.884   1.926 0.042 2 3
KH Potassium hydride rKH 2.243 ±0.001 2.285 0.042 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.934 0.042 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.588 0.043 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.590 0.051 1 5
CFCl chlorofluoromethylene rCCl 1.714   1.772 0.058 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.513 0.065 5 6
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.674 0.071 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.699 0.105 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.416 0.115 1 2
CaO Calcium monoxide rOCa 1.822   2.048 0.226 1 2
C4H10O Methyl propyl ether rCH 1.099   1.411 0.312 1 2
227 molecules.