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Average Bond Length Differences by Model Chemistry

Calculated at MP4/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.093 -0.437 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.006 -0.072 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
LiOH lithium hydroxide rOH 0.969   0.950 -0.019 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.303 -0.018 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.100 -0.016 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
NO Nitric oxide rN=O 1.154 ±0.000 1.141 -0.013 1 2
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
HS+ sulfur monohydride cation rSH 1.374   1.362 -0.012 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.621 -0.011 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.464 -0.011 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.600 -0.009 1 2
CH3CH2CHO Propanal rCH 1.105   1.097 -0.008 2 8
HOCl hypochlorous acid rOH 0.973 ±0.002 0.966 -0.007 1 2
CH3CH2CHO Propanal rCH 1.115   1.109 -0.006 3 10
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.338 -0.006 2 3
CH3CHO Acetaldehyde rCH 1.114   1.108 -0.006 1 4
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
CH3CCH propyne rCH 1.096   1.091 -0.005 1 5
CH3I methyl iodide rCI 2.136 ±0.002 2.131 -0.005 1 2
CH2CO Ketene rCH 1.083   1.078 -0.004 1 4
CH3CH2SH ethanethiol rCH 1.095   1.091 -0.004 1 4
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.078 -0.003 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 1.989 -0.003 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.528 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.090 -0.003 4 8
HBr+ hydrogen bromide cation rHBr 1.448   1.446 -0.003 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.533 -0.003 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.312 -0.003 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.419 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.092 -0.002 4 10
C3H8 Propane rCH 1.096   1.094 -0.002 1 4
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.002 1 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.084 -0.001 1 2
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
CH3CH2SH ethanethiol rCH 1.092   1.091 -0.001 1 5
HBr hydrogen bromide rHBr 1.414 ±0.000 1.414 0.000 1 2
H2Se Hydrogen selenide rSeH 1.460   1.460 0.000 1 2
CH3CH2SH ethanethiol rCH 1.090   1.090 0.000 2 7
CH3CH2CHO Propanal rCC 1.523   1.523 0.000 1 2
OH Hydroxyl radical rOH 0.970   0.970 0.000 1 2
As4 Arsenic tetramer rAsAs 2.435   2.435 0.000 1 2
CH3CH2CHO Propanal rCC 1.509   1.509 0.000 2 3
HS- mercapto anion rSH 1.343   1.344 0.000 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.085 0.001 1 3
C2H5I Ethyl iodide rHC 1.093   1.094 0.001 2 6
CI4 tetraiodomethane rCI 2.157 ±0.010 2.158 0.001 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.943 0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.094 0.002 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.779 0.002 1 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.085 0.002 1 3
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.463 0.003 1 2
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.092 0.004 4 6
SiH2F2 difluorosilane rSiH 1.462   1.466 0.005 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.930 0.005 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.939 0.005 1 2
C2H3 vinyl rCH 1.085   1.090 0.005 2 4
HOCl hypochlorous acid rClO 1.697 ±0.001 1.703 0.006 1 3
CF Fluoromethylidyne rCF 1.276   1.282 0.006 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.327 0.006 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.774 0.007 1 4
F2 Fluorine diatomic rFF 1.412   1.419 0.007 1 2
H2CS Thioformaldehyde rC=S 1.611   1.618 0.008 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.058 0.008 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.744 0.008 1 2
IF Iodine monofluoride rFI 1.910   1.918 0.008 1 2
I2 Iodine diatomic rII 2.665   2.674 0.008 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.718 0.009 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.502 0.009 2 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.655 0.009 1 2
LiOH lithium hydroxide rLiO 1.582   1.592 0.010 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.480 0.011 1 2
PF2 Phosphorus difluoride rPF 1.579   1.590 0.011 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.771 0.012 1 2
CH2CO Ketene rC=O 1.162   1.174 0.012 2 3
BO boron monoxide rB=O 1.205   1.217 0.012 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.558 0.013 1 4
IO Iodine monoxide rIO 1.868 ±0.004 1.881 0.013 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.642 0.014 1 2
Br2 Bromine diatomic rBrBr 2.281   2.297 0.016 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.152 0.016 1 2
OCSe Carbonyl selenide rC=O 1.159   1.175 0.016 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.177 0.017 2 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.038 0.017 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.113 0.017 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.084 0.018 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.449 0.018 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.572 0.019 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.714 0.019 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.584 0.020 1 2
NO+ nitric oxide cation rN=O 1.066   1.087 0.022 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.415 0.023 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.000 0.026 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.197 0.027 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.965 0.030 1 2
PS phosphorus sulfide rP=S 1.900   1.936 0.036 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.461 0.037 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.649 0.042 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.322 0.080 1 2
C4H10O Methyl propyl ether rCH 1.099   1.415 0.316 1 2
CaO Calcium monoxide rOCa 1.822   2.222 0.400 1 2
107 molecules.