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Average Bond Length Differences by Model Chemistry

Calculated at QCISD(T)=FULL/6-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.099 -0.431 5 13
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.094 -0.032 3 7
NaF sodium fluoride rNaF 1.926 ±0.000 1.897 -0.029 1 2
C2H2O2 Ethanedial rCH 1.132   1.109 -0.023 1 3
HeH+ Helium hydride cation rHHe 0.790   0.769 -0.021 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.102 -0.015 1 5
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.307 -0.014 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.093 -0.012 1 7
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.282 -0.010 1 2
LiOH lithium hydroxide rOH 0.969   0.962 -0.007 1 3
C5H8 Ethenylcyclopropane rCH 1.099   1.092 -0.007 1 6
CH3CH2CHO Propanal rCH 1.103   1.096 -0.007 1 6
HS+ sulfur monohydride cation rSH 1.374   1.368 -0.007 1 2
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.323 -0.006 1 4
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
C5H6 Propellane rCC 1.525 ±0.002 1.519 -0.006 1 2
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.462 -0.005 1 2
CH2NH Methanimine rCH 1.103   1.099 -0.004 1 3
C5H6 Propellane rCC 1.596 ±0.005 1.594 -0.002 2 5
CH3CH2CHO Propanal rCH 1.105   1.103 -0.002 2 8
CH2 Methylene rCH 1.085   1.083 -0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
CH3CH2CHO Propanal rCH 1.115   1.114 -0.001 3 10
CH3CHO Acetaldehyde rCH 1.114   1.113 -0.001 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.531 0.000 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.091 0.000 3 9
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.530 0.000 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.092 0.000 2 7
C4H8O2 Ethyl acetate rCC 1.515   1.516 0.001 5 6
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.775 0.001 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.509 0.001 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.091 0.001 1 3
CH3CH2CHO Propanal rCH 1.096   1.097 0.001 1 5
CH3NO nitrosomethane rCH 1.094   1.095 0.001 1 4
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
CH2CO Ketene rCH 1.083   1.084 0.001 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.481 0.001 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.316 0.002 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.031 0.002 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.093 0.002 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.566 0.002 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.417 0.002 1 2
CH3CH2CHO Propanal rCC 1.523   1.526 0.003 1 2
CH3CH2CHO Propanal rCC 1.509   1.512 0.003 2 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.500 0.003 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.105 0.003 1 6
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 1.022 0.004 2 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.086 0.004 2 5
NH3BF3 Amminetrifluoroboron rBN 1.673   1.677 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.096 0.004 4 11
C2H Ethynyl radical rC#C 1.217   1.221 0.005 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.104 0.005 1 6
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.515 0.005 2 3
H2 Hydrogen diatomic rHH 0.741   0.746 0.005 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.714 0.005 1 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.090 0.005 1 2
CH3NO nitrosomethane rCH 1.092   1.097 0.005 1 5
C4H8 cyclobutane rCH 1.093   1.099 0.005 1 5
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.350 0.006 2 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.979 0.006 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.088 0.006 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.106 0.006 3 8
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.698 0.006 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.701 0.006 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.482 0.007 1 2
C4H8 cyclobutane rCH 1.091   1.098 0.007 1 6
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.336 0.007 1 2
C3H4 cyclopropene rCH 1.088   1.095 0.007 1 6
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.532 0.007 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.260 0.008 1 2
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.104 0.008 1 5
H2CSe Selenoformaldehyde rC=Se 1.753   1.761 0.008 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.085 0.008 1 3
CH3CHO Acetaldehyde rCH 1.086   1.095 0.009 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.101 0.009 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.951 0.009 1 2
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
As4 Arsenic tetramer rAsAs 2.435   2.444 0.009 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.087 0.010 2 5
CH3CCH propyne rCH 1.060   1.070 0.010 3 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.098 0.010 4 6
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.563 0.010 1 2
C3H4 cyclopropene rCH 1.072   1.082 0.010 2 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.777 0.010 1 4
AlC Aluminum carbide rC=Al 1.955   1.966 0.010 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.089 0.011 3 8
SiH4 Silane rSiH 1.480 ±0.000 1.491 0.011 1 2
C2H3 vinyl rCH 1.085   1.096 0.011 2 4
SiH3F monofluorosilane rSiH 1.476   1.487 0.011 1 3
SiH3Cl chlorosilane rSiH 1.475   1.486 0.011 1 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.364 0.011 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.096 0.012 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.105 0.012 1 3
CH Methylidyne rCH 1.120   1.132 0.012 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.287 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.506 0.013 2 3
BH Boron monohydride rBH 1.232   1.245 0.013 1 2
LiOH lithium hydroxide rLiO 1.582   1.594 0.013 1 2
OCSe Carbonyl selenide rC=O 1.159   1.172 0.013 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.358 0.013 2 3
H2O Water rOH 0.958 ±0.000 0.971 0.013 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.790 0.013 1 4
SiH+ silicon monohydride cation rSiH 1.504   1.518 0.014 1 2
HS Mercapto radical rSH 1.341   1.355 0.014 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.238 0.014 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.065 0.014 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.365 0.015 1 4
HO2 Hydroperoxy radical rOH 0.971   0.985 0.015 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.475 0.015 1 2
BeH beryllium monohydride rBeH 1.343   1.357 0.015 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.422 0.015 2 3
C4H8O2 Ethyl acetate rC=O 1.203   1.218 0.015 2 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.344 0.015 1 3
H2CS Thioformaldehyde rC=S 1.611   1.626 0.016 1 2
N3 azide radical rNN 1.181   1.197 0.016 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.752 0.016 1 2
C2 Carbon diatomic rC=C 1.243   1.259 0.016 1 2
BN boron nitride rB=N 1.325   1.341 0.016 1 2
BO boron monoxide rB=O 1.205   1.221 0.016 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.094 0.016 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.753 0.017 1 2
GeF Germanium monofluoride rFGe 1.745   1.762 0.017 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.671 0.017 1 2
PH phosphorus monohydride rPH 1.422   1.439 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.051 0.018 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.664 0.018 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.032 0.018 1 2
SiH2F2 difluorosilane rSiH 1.462   1.480 0.018 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.935 0.018 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.749 0.018 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.283 0.019 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.873 0.019 1 2
CH2CO Ketene rC=O 1.162   1.181 0.019 2 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.732 0.019 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.196 0.019 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.189 0.019 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.695 0.019 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.200 0.020 1 3
SiH Silylidyne rSiH 1.520   1.540 0.020 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.081 0.020 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.148 0.020 1 2
HS- mercapto anion rSH 1.343   1.363 0.020 1 2
CF Fluoromethylidyne rCF 1.276   1.296 0.020 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.088 0.021 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.176 0.022 1 2
N2 Nitrogen diatomic rN#N 1.098   1.120 0.022 1 2
O2 Oxygen diatomic rO=O 1.208   1.229 0.022 1 2
HO2 Hydroperoxy radical rOO 1.331   1.353 0.022 1 2
PN Phosphorus mononitride rP#N 1.491   1.513 0.022 1 2
NO+ nitric oxide cation rN=O 1.066   1.088 0.022 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.948 0.023 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.953 0.023 1 2
C2H Ethynyl radical rCH 1.047   1.070 0.024 1 3
SiH3F monofluorosilane rSiF 1.595   1.618 0.024 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.499 0.024 1 2
OH- hydroxide anion rOH 0.964   0.989 0.025 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.800 0.025 1 2
SiF silicon monofluoride rSiF 1.604   1.630 0.026 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.038 0.026 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.617 0.026 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.623 0.027 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.961 0.027 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.476 0.027 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.537 0.028 1 2
LiO lithium oxide rLiO 1.688   1.716 0.028 1 2
C5H8O Cyclopentanone rCC 1.504   1.532 0.028 2 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.563 0.029 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.680 0.029 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.196 0.030 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.187 0.030 1 2
PS phosphorus sulfide rP=S 1.900   1.930 0.030 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.444 0.030 1 2
C3O2 Carbon suboxide rC=C 1.251   1.281 0.030 1 2
F2 Fluorine diatomic rFF 1.412   1.442 0.030 1 2
PF2 Phosphorus difluoride rPF 1.579   1.610 0.031 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.528 0.031 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.697 0.032 1 2
H2Se Hydrogen selenide rSeH 1.460   1.492 0.032 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.393 0.032 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.196 0.032 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.672 0.033 1 2
C3O2 Carbon suboxide rC=O 1.146   1.179 0.033 2 4
FO Oxygen monofluoride rFO 1.354   1.387 0.033 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.641 0.034 1 2
S2 Sulfur diatomic rS=S 1.889   1.924 0.035 1 2
PO Phosphorus monoxide rP=O 1.476   1.511 0.035 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.794 0.035 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.733 0.035 1 3
SF Monosulfur monofluoride rSF 1.599   1.636 0.036 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.633 0.037 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.552 0.038 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.550 0.039 1 2
GeO Germanium monoxide rOGe 1.625   1.664 0.040 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.461 0.040 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.471 0.040 1 2
SO Sulfur monoxide rS=O 1.481   1.522 0.041 1 2
GeH germylidene rGeH 1.588   1.630 0.042 1 2
MgH magnesium monohydride rMgH 1.730   1.772 0.042 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.587 0.042 1 4
SSO Disulfur monoxide rS=S 1.884   1.927 0.042 2 3
SSO Disulfur monoxide rS=O 1.456   1.499 0.043 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.066 0.045 1 2
SCl sulfur monochloride rSCl 1.975   2.020 0.045 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.760 0.046 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.586 0.047 1 5
Br2 Bromine diatomic rBrBr 2.281   2.329 0.048 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.186 0.050 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.038 0.051 1 2
NaLi lithium sodium rLiNa 2.889   2.945 0.056 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.653 0.058 1 2
BrO Bromine monoxide rOBr 1.718   1.783 0.065 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.516 0.068 5 6
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.672 0.069 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.163 0.083 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.347 0.105 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.806 0.151 1 2
C4H10O Methyl propyl ether rCH 1.099   1.417 0.318 1 2
225 molecules.