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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CCD/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Si2 Silicon diatomic rSiSi 2.246   2.166 -0.080 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.082 -0.048 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.516 -0.044 3 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.503 -0.033 1 5
C6H5OCH3 Anisole rCO 1.399   1.373 -0.026 1 7
LiCl- lithium chloride anion rLiCl 2.180   2.154 -0.026 1 2
NaK Sodium Potassium rNaK 3.589 ±0.010 3.564 -0.025 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.088 -0.023 3 4
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.269 -0.023 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.092 -0.023 2 6
C3H8O2 1,3-Propanediol rOH 0.980   0.962 -0.018 6 8
SH+ sulfur monohydride cation rHS 1.374   1.357 -0.017 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.418 -0.017 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.458 -0.017 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.519 -0.016 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
C9H8 Indene rCC 1.415 ±0.170 1.400 -0.015 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.075 -0.015 1 3
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
B2H6 Diborane rBH 1.320   1.307 -0.013 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.102 -0.013 1 2
C6H5OCH3 Anisole rCO 1.433   1.421 -0.012 7 8
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.665 -0.011 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.142 -0.011 1 2
CH3CH2CHO Propanal rCH 1.115   1.104 -0.011 3 10
N2O3 Dinitrogen trioxide rN=O 1.217   1.207 -0.010 2 5
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.521 -0.009 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.306 -0.009 1 2
BN boron nitride rB=N 1.325   1.316 -0.009 1 2
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
CH2 Methylene rCH 1.085   1.077 -0.008 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 3
HF+ hydrogen fluoride cation rHF 1.014   1.007 -0.008 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
CH3NC methyl isocyanide rCH 1.094   1.087 -0.007 1 4
CH2O2 Dioxirane rOO 1.516 ±0.003 1.509 -0.006 4 5
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.465 -0.006 1 2
HClO4 perchloric acid rHO 0.980   0.974 -0.006 3 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
HBr+ hydrogen bromide cation rHBr 1.448   1.443 -0.006 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.005 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.081 -0.005 3 7
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.085 -0.005 1 4
SiH+ silicon monohydride cation rHSi 1.504   1.499 -0.005 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.090 -0.005 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.085 -0.005 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.541 -0.005 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.340 -0.005 2 3
BH Boron monohydride rBH 1.232   1.228 -0.004 1 2
C5H8 Cyclopentene rCC 1.518   1.514 -0.004 2 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.104 -0.004 1 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.091 -0.004 2 6
AsH3 Arsine rHAs 1.511 ±0.000 1.507 -0.004 1 2
D2 Deuterium diatomic rDD 0.742   0.738 -0.004 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.411 -0.004 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.096 -0.004 1 11
H2 Hydrogen diatomic rHH 0.741   0.738 -0.004 1 2
HD Deuterium hydride rDH 0.741   0.738 -0.004 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.345 -0.004 1 2
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.533 -0.003 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.067 -0.003 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.084 -0.002 3 8
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.272 -0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.272 -0.002 1 2
CS carbon monosulfide rC#S 1.535   1.533 -0.002 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.563 -0.002 3 4
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
N3 azide radical rNN 1.181   1.180 -0.001 1 2
CH2NN diazomethane rHC 1.075   1.074 -0.001 1 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.523 -0.001 1 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.083 -0.001 2 6
C6H6 Fulvene rC=C 1.355 ±0.004 1.354 -0.001 3 5
SH Mercapto radical rSH 1.341   1.340 -0.001 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.218 -0.001 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.089 -0.001 2 7
BeH beryllium monohydride rBeH 1.343   1.342 -0.001 1 2
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
DS Mercapto-d rSD 1.341   1.340 -0.001 1 2
CH Methylidyne rCH 1.120   1.119 -0.001 1 2
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
SiH Silylidyne rSiH 1.520   1.520 0.000 1 2
P2+ phosphorus dimer cation rPP 1.986   1.986 0.000 1 2
GeH germylidene rHGe 1.588   1.588 0.000 1 2
PH phosphorus monohydride rPH 1.422   1.422 0.000 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.080 0.000 5 11
C2H5F fluoroethane rCH 1.091 ±0.007 1.091 0.000 2 6
NS+ nitrogen sulfide cation rNS 1.440   1.441 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
AlH aluminum monohydride rAlH 1.648   1.649 0.001 1 2
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.515 0.001 1 4
C6H6 Fulvene rCH 1.078 ±0.005 1.080 0.002 3 9
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.002 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.944 0.002 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.764 0.002 1 3
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.428 0.002 1 2
OH- hydroxide anion rOH 0.964   0.966 0.002 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.083 0.003 2 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.065 0.003 4 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.096 0.003 1 3
CH3CH2OH Ethanol rCH 1.088   1.091 0.003 1 5
NH Imidogen rNH 1.036   1.039 0.003 1 2
H2O Water rOH 0.958 ±0.000 0.961 0.003 1 2
BeO beryllium oxide rBe=O 1.331   1.334 0.003 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.354 0.004 1 4
AlH+ aluminum monohydride cation rHAl 1.602   1.605 0.004 1 2
CH2NN diazomethane rN=N 1.139   1.143 0.004 2 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.206 0.004 2 4
PO Phosphorus monoxide rP=O 1.476   1.480 0.004 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.532 0.004 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.392 0.004 1 4
CH2NN diazomethane rC=N 1.300   1.304 0.004 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.090 0.004 3 5
C6H6 Fulvene rCC 1.476 ±0.008 1.481 0.005 5 6
DO Hydroxyl-d rDO 0.970   0.975 0.005 1 2
OH Hydroxyl radical rOH 0.970   0.975 0.005 1 2
C3H6 Cyclopropane rCC 1.501   1.507 0.006 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.645 0.006 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.753 0.006 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.923 0.006 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.923 0.006 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.512 0.007 1 2
HOBr Hypobromous acid rOH 0.961   0.968 0.007 1 2
CCl2 dichloromethylene rCCl 1.711   1.719 0.007 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.089 0.008 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.406 0.008 1 3
O2 Oxygen diatomic rO=O 1.208   1.216 0.008 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.379 0.009 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.479 0.009 1 3
CH3CH2OH Ethanol rCH 1.086   1.095 0.009 2 8
HNCO Isocyanic acid rC=O 1.164   1.173 0.009 3 4
C2H2 Acetylene rC#C 1.203   1.212 0.009 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.479 0.009 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.326 0.010 1 3
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.202 0.010 2 4
CN- cyanide anion rC#N 1.177 ±0.004 1.187 0.010 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.176 0.010 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.139 0.011 1 2
MgH magnesium monohydride rMgH 1.730   1.740 0.011 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.141 0.011 1 2
P2 Phosphorus diatomic rP#P 1.893   1.904 0.011 1 2
F2 Fluorine diatomic rFF 1.412   1.423 0.011 1 2
NO+ nitric oxide cation rN=O 1.066   1.077 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
As4 Arsenic tetramer rAsAs 2.435   2.447 0.012 1 2
B2 Boron diatomic rBB 1.590   1.602 0.012 1 2
O2+ diatomic oxygen cation rOO 1.116   1.129 0.013 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.271 0.013 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.456 0.013 1 2
N2 Nitrogen diatomic rN#N 1.098   1.111 0.014 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.050 0.014 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.156 0.014 1 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.889 0.014 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.938 0.014 1 3
PO2 Phosphorus dioxide rP=O 1.467   1.481 0.014 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.839 0.014 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.940 0.015 1 4
BF3 Borane, trifluoro- rBF 1.307   1.322 0.015 1 2
C3H5 Allyl radical rCH 1.069   1.085 0.016 1 2
As2 Arsenic diatomic rAs#As 2.103   2.119 0.016 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.791 0.017 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.952 0.018 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.443 0.019 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.286 0.019 1 2
PO- phosphorus monoxide anion rOP 1.540   1.559 0.019 1 2
CuH Copper monohydride rHCu 1.463   1.482 0.020 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.673 0.021 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.528 0.021 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.185 0.022 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.436 0.022 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.833 0.023 1 3
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.954 0.024 2 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.437 0.024 1 2
SO Sulfur monoxide rS=O 1.481   1.505 0.024 1 2
HOBr Hypobromous acid rBrO 1.834   1.858 0.024 2 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.763 0.027 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.669 0.028 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.749 0.028 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.674 0.028 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.915 0.028 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.787 0.028 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.626 0.031 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.923 0.032 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.582 0.037 1 4
PF+ phosphorus monofluoride cation rFP 1.500   1.538 0.038 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.783 0.038 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.628 0.038 1 2
SCl sulfur monochloride rSCl 1.975   2.014 0.039 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.729 0.040 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.091 0.040 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.625 0.040 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.177 0.041 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.029 0.041 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.816 0.042 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.446 0.042 1 4
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.545 0.043 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.654 0.043 1 2
BrO Bromine monoxide rOBr 1.718   1.763 0.045 1 2
Br2 Bromine diatomic rBrBr 2.281   2.327 0.046 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.221 0.051 1 2
AlN Aluminum nitride rN#Al 1.786   1.838 0.052 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.799 0.054 1 2
Li2 Lithium diatomic rLiLi 2.673   2.737 0.064 1 2
NaLi lithium sodium rLiNa 2.889   2.953 0.064 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.307 0.064 1 2
Cu2 Copper dimer rCuCu 2.220   2.291 0.071 1 2
Na2 Sodium diatomic rNaNa 3.079   3.160 0.081 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.907 0.086 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.262 0.091 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.762 0.096 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.117 0.115 1 2
CaF Calcuium monofluoride rFCa 1.967 ±0.001 2.092 0.125 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.111 0.135 1 2
CaCl calcium monochloride rClCa 2.437   2.572 0.135 1 2
220 molecules.