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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at QCISD/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 3.451 -0.138 1 2
As4 Arsenic tetramer rAsAs 2.435   2.384 -0.051 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.134 -0.032 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.784 -0.026 1 3
CuF Copper monofluoride rCuF 1.745 ±0.000 1.721 -0.024 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.919 -0.023 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.957 -0.023 6 8
HOBr Hypobromous acid rBrO 1.834   1.812 -0.022 2 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.329 -0.021 1 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.349 -0.021 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.094 -0.021 2 6
As2 Arsenic diatomic rAs#As 2.103   2.082 -0.020 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.378 -0.020 1 3
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.091 -0.020 3 4
C9H8 Indene rCC 1.415 ±0.170 1.396 -0.019 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.161 -0.019 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.033 -0.018 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.200 -0.017 2 5
CH2O2 Dioxirane rOO 1.516 ±0.003 1.499 -0.017 4 5
F2 Fluorine diatomic rFF 1.412   1.396 -0.016 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.627 -0.014 1 3
HF+ hydrogen fluoride cation rHF 1.014   1.001 -0.014 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.708 -0.013 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.746 -0.013 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.078 -0.012 1 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.912 -0.012 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.913 -0.012 1 4
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.461 -0.012 1 3
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.281 -0.011 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.923 -0.011 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.725 -0.011 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.025 -0.011 1 2
HClO4 perchloric acid rHO 0.980   0.969 -0.011 3 6
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.525 -0.010 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.597 -0.010 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.209 -0.010 1 4
SH+ sulfur monohydride cation rHS 1.374   1.365 -0.009 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.426 -0.009 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.439 -0.009 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.336 -0.009 2 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.537 -0.009 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.631 -0.008 1 2
CH2NN diazomethane rC=N 1.300   1.293 -0.007 1 2
GeH germylidene rHGe 1.588   1.581 -0.007 1 2
OCSe Carbonyl selenide rC=O 1.159   1.152 -0.007 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.639 -0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 3
CH2 Methylene rCH 1.085   1.079 -0.006 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.409 -0.006 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.383 -0.005 1 4
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.409 -0.005 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.913 -0.005 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 4
O2 Oxygen diatomic rO=O 1.208   1.203 -0.004 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.913 -0.004 1 2
CH3NC methyl isocyanide rCH 1.094   1.090 -0.004 1 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.423 -0.003 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 7
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.706 -0.003 1 3
P2+ phosphorus dimer cation rPP 1.986   1.984 -0.002 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.200 -0.002 2 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.584 -0.002 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.535 -0.001 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.089 -0.001 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.089 -0.001 1 4
O2+ diatomic oxygen cation rOO 1.116   1.115 -0.001 1 2
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
BF3 Borane, trifluoro- rBF 1.307   1.306 -0.001 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.094 -0.001 1 4
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.086 0.000 3 8
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.443 0.000 1 2
OH Hydroxyl radical rOH 0.970   0.970 0.000 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.504 0.000 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.084 0.000 2 6
H2Se Hydrogen selenide rHSe 1.460   1.460 0.000 1 2
BrO Bromine monoxide rOBr 1.718   1.718 0.000 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.440 0.000 1 2
CH2NN diazomethane rHC 1.075   1.075 0.000 1 4
BH3 boron trihydride rBH 1.190   1.191 0.001 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.071 0.001 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.109 0.001 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.316 0.001 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.064 0.001 4 5
BF Boron monofluoride rBF 1.267 ±0.000 1.268 0.001 1 2
Br2 Bromine diatomic rBrBr 2.281   2.283 0.001 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
NO+ nitric oxide cation rN=O 1.066   1.068 0.002 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
HOBr Hypobromous acid rOH 0.961   0.963 0.002 1 2
BeH beryllium monohydride rBeH 1.343   1.345 0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.277 0.002 1 2
C2H2 Acetylene rC#C 1.203   1.205 0.002 1 2
CH2NN diazomethane rN=N 1.139   1.142 0.003 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.195 0.003 2 4
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.167 0.004 1 2
BN boron nitride rB=N 1.325   1.329 0.004 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.158 0.004 1 2
OH- hydroxide anion rOH 0.964   0.968 0.004 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.182 0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.141 0.005 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.120 0.005 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.134 0.006 1 2
N2 Nitrogen diatomic rN#N 1.098   1.104 0.006 1 2
C3H6 Cyclopropane rCC 1.501   1.507 0.006 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.430 0.006 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.093 0.007 3 5
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.552 0.007 1 4
AlH+ aluminum monohydride cation rHAl 1.602   1.609 0.008 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.174 0.008 2 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.150 0.008 1 3
SO Sulfur monoxide rS=O 1.481   1.489 0.008 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.599 0.009 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.884 0.009 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.834 0.009 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.090 0.009 1 2
NH2CONH2 Urea rNH 0.998   1.007 0.010 4 8
PO Phosphorus monoxide rP=O 1.476   1.486 0.010 1 2
P2 Phosphorus diatomic rP#P 1.893   1.904 0.010 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.481 0.011 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.516 0.011 1 2
PO- phosphorus monoxide anion rOP 1.540   1.551 0.011 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.688 0.012 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.183 0.012 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.425 0.012 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.787 0.013 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.905 0.014 1 2
B2 Boron diatomic rBB 1.590   1.604 0.014 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.418 0.014 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.145 0.014 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.273 0.015 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.517 0.017 1 2
C3H5 Allyl radical rCH 1.069   1.087 0.018 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.780 0.018 1 3
AlN Aluminum nitride rN#Al 1.786   1.804 0.018 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.671 0.019 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.949 0.019 2 3
Cl2 Chlorine diatomic rClCl 1.988   2.007 0.019 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.525 0.023 1 2
BeO beryllium oxide rBe=O 1.331   1.354 0.023 1 2
SCl sulfur monochloride rSCl 1.975   2.000 0.024 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.912 0.025 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.773 0.026 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.638 0.028 1 2
CaF Calcuium monofluoride rFCa 1.967 ±0.001 1.995 0.028 1 2
CuH Copper monohydride rHCu 1.463   1.498 0.035 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.630 0.035 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.782 0.037 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.023 0.047 1 2
Li2 Lithium diatomic rLiLi 2.673   2.732 0.059 1 2
NaLi lithium sodium rLiNa 2.889   2.950 0.061 1 2
Na2 Sodium diatomic rNaNa 3.079   3.168 0.089 1 2
CaCl calcium monochloride rClCa 2.437   2.527 0.090 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.099 0.097 1 2
159 molecules.