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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2=FULL/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   1.984 -0.236 1 2
NaK Sodium Potassium rNaK 3.589 ±0.010 3.415 -0.174 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.617 -0.127 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.938 -0.114 1 2
CuH Copper monohydride rHCu 1.463   1.368 -0.095 1 2
Na2 Sodium diatomic rNaNa 3.079   2.996 -0.083 1 2
As4 Arsenic tetramer rAsAs 2.435   2.360 -0.075 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.655 -0.069 1 2
NaLi lithium sodium rLiNa 2.889   2.822 -0.067 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.894 -0.048 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.126 -0.046 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.121 -0.045 1 2
C6H5OCH3 Anisole rCO 1.399   1.355 -0.044 1 7
LiCl- lithium chloride anion rLiCl 2.180   2.140 -0.040 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.896 -0.038 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.889 -0.036 1 4
CHBr3 bromoform rCBr 1.924 ±0.005 1.888 -0.036 1 3
HOBr Hypobromous acid rBrO 1.834   1.799 -0.035 2 3
BrO Bromine monoxide rOBr 1.718   1.685 -0.033 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.779 -0.031 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.679 -0.030 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.506 -0.029 1 2
GeH germylidene rHGe 1.588   1.560 -0.028 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.708 -0.028 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.136 -0.028 1 2
C7H16 heptane rCH 1.121 ±0.007 1.094 -0.027 1 8
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.447 -0.026 1 3
As2 Arsenic diatomic rAs#As 2.103   2.078 -0.025 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.090 -0.025 2 6
GeF Germanium monofluoride rF-Ge 1.745   1.721 -0.024 1 2
Br2 Bromine diatomic rBrBr 2.281   2.257 -0.024 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.735 -0.024 1 2
C6H5OCH3 Anisole rCO 1.433   1.409 -0.024 7 8
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.347 -0.023 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.327 -0.023 1 4
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.089 -0.022 3 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.376 -0.022 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.094 -0.022 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.959 -0.021 6 8
C9H8 Indene rCC 1.415 ±0.170 1.394 -0.021 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.428 -0.021 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.018 -0.019 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.118 -0.018 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.396 -0.018 1 2
F2 Fluorine diatomic rFF 1.412   1.394 -0.018 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.703 -0.018 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.584 -0.017 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.529 -0.017 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.419 -0.017 1 2
SH+ sulfur monohydride cation rHS 1.374   1.359 -0.016 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.074 -0.016 1 3
BN boron nitride rB=N 1.325   1.310 -0.015 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.139 -0.015 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.156 -0.015 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.529 -0.015 3 4
H2Se Hydrogen selenide rHSe 1.460   1.446 -0.014 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.000 -0.014 1 2
C7H16 heptane rCC 1.534   1.520 -0.014 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.412 -0.014 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.279 -0.013 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.304 -0.012 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.205 -0.012 2 5
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.335 -0.010 2 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.527 -0.009 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 3
HClO4 perchloric acid rHO 0.980   0.972 -0.008 3 6
N3 azide radical rNN 1.181   1.173 -0.008 1 2
H2 Hydrogen diatomic rHH 0.741   0.734 -0.008 1 2
CH3NC methyl isocyanide rCH 1.094   1.087 -0.007 1 4
NH+ imidogen cation rHN 1.070 ±0.001 1.063 -0.007 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.768 -0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
SeO Selenium monoxide rSeO 1.639 ±0.001 1.633 -0.007 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.212 -0.007 1 4
CH2O2 Dioxirane rOO 1.516 ±0.003 1.509 -0.006 4 5
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.640 -0.006 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.260 -0.006 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.496 -0.006 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.080 -0.006 3 7
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.408 -0.006 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.499 -0.005 1 2
BF3 Borane, trifluoro- rBF 1.307   1.302 -0.005 1 2
BeH beryllium monohydride rBeH 1.343   1.338 -0.004 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.311 -0.004 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.913 -0.004 1 2
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.547 -0.004 3 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.091 -0.004 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.087 -0.004 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.087 -0.003 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.673 -0.003 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.913 -0.003 1 2
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
C2H2 Acetylene rCH 1.063   1.060 -0.003 1 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 8
OH Hydroxyl radical rOH 0.970   0.967 -0.003 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.872 -0.003 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.385 -0.002 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.088 -0.002 2 7
CH2NN diazomethane rHC 1.075   1.073 -0.002 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.639 -0.002 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.272 -0.002 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.441 -0.002 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.089 -0.002 2 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.082 -0.002 2 6
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.468 -0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.086 -0.001 1 2
C3H6 Cyclopropane rCC 1.501   1.500 -0.001 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.061 -0.001 4 5
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
CH2NN diazomethane rN=N 1.139   1.139 -0.000 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.493 -0.000 2 3
CH2NN diazomethane rC=N 1.300   1.301 0.001 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.109 0.001 1 5
OH- hydroxide anion rOH 0.964   0.965 0.001 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.082 0.001 1 2
B2 Boron diatomic rBB 1.590   1.591 0.001 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.587 0.001 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.608 0.001 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.989 0.001 1 2
SCl sulfur monochloride rSCl 1.975   1.977 0.002 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.002 1 3
MgH+ magnesium monohydride cation rHMg 1.652   1.654 0.002 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.508 0.003 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.133 0.003 1 2
OCSe Carbonyl selenide rC=O 1.159   1.162 0.004 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.090 0.004 3 5
N2O3 Dinitrogen trioxide rN=O 1.202   1.207 0.005 2 4
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.616 0.005 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.767 0.005 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.198 0.006 2 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.596 0.006 1 2
C2H2 Acetylene rC#C 1.203   1.209 0.006 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.552 0.007 1 4
P2+ phosphorus dimer cation rPP 1.986   1.993 0.007 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.517 0.008 2 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.266 0.008 1 2
NH2CONH2 Urea rNH 0.998   1.006 0.008 4 8
CO Carbon monoxide rC#O 1.128 ±0.000 1.138 0.009 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.902 0.010 1 2
BeO beryllium oxide rBe=O 1.331   1.341 0.010 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.512 0.011 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.177 0.011 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.189 0.012 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.899 0.012 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.417 0.013 1 4
PO- phosphorus monoxide anion rOP 1.540   1.554 0.014 1 2
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
SO Sulfur monoxide rS=O 1.481   1.496 0.014 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.157 0.015 1 3
PO Phosphorus monoxide rP=O 1.476   1.491 0.015 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.428 0.015 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.762 0.015 1 3
O2 Oxygen diatomic rO=O 1.208   1.224 0.016 1 2
NO+ nitric oxide cation rN=O 1.066   1.085 0.019 1 2
N2 Nitrogen diatomic rN#N 1.098   1.118 0.020 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.950 0.020 2 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.616 0.021 1 2
AlN Aluminum nitride rN#Al 1.786   1.808 0.022 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.689 0.022 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.850 0.025 1 2
P2 Phosphorus diatomic rP#P 1.893   1.919 0.026 1 2
CaF Calcuium monofluoride rFCa 1.967 ±0.001 1.995 0.028 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.468 0.028 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.453 0.029 1 2
Li2 Lithium diatomic rLiLi 2.673   2.710 0.037 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.282 0.040 1 2
O2+ diatomic oxygen cation rOO 1.116   1.156 0.040 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.022 0.046 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.086 0.084 1 2
CaCl calcium monochloride rClCa 2.437   2.521 0.084 1 2
FO Oxygen monofluoride rFO 1.354   1.499 0.144 1 2
174 molecules.