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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at QCISD/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C6H6 Fulvene rCH 1.130 ±0.030 1.094 -0.036 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.218 -0.028 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.545 -0.015 3 5
C7H16 heptane rCH 1.121 ±0.007 1.108 -0.013 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.104 -0.011 2 6
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.100 -0.011 3 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.536 -0.010 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.530 -0.006 1 5
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.085 -0.005 1 3
CH3CH2CHO Propanal rCH 1.115   1.110 -0.005 3 10
C3H8O2 1,3-Propanediol rOH 0.980   0.978 -0.002 6 8
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
B2H6 Diborane rBH 1.200   1.199 -0.001 1 5
C8H8 cubane rCH 1.097   1.096 -0.001 1 9
C9H8 Indene rCC 1.415 ±0.170 1.415 -0.000 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.018 -0.000 2 6
CH2PH H2CPH rCH 1.090 ±0.015 1.090 0.000 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.091 0.001 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.091 0.001 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.092 0.002 1 4
CH3CH2CHO Propanal rCH 1.105   1.108 0.003 2 8
CH3CH2OH Ethanol rCH 1.098   1.101 0.003 1 6
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.111 0.003 1 5
CH2 Methylene rCH 1.085   1.089 0.004 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.099 0.004 2 6
H2 Hydrogen diatomic rHH 0.741   0.746 0.004 1 2
D2 Deuterium diatomic rDD 0.742   0.746 0.005 1 2
HD Deuterium hydride rDH 0.741   0.746 0.005 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.100 0.005 1 4
CH3NC methyl isocyanide rCH 1.094   1.100 0.006 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.092 0.006 3 7
CH3CH2CHO Propanal rCH 1.096   1.102 0.006 1 5
B2H6 Diborane rBH 1.320   1.326 0.006 1 3
C3H4 cyclopropene rCH 1.088   1.095 0.007 1 6
C3H6 Cyclopropane rCH 1.083   1.091 0.008 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.109 0.009 1 11
CHONH2 formamide rNH 1.001   1.010 0.009 3 6
CH2NN diazomethane rHC 1.075   1.084 0.009 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 8
C6H6 Fulvene rC=C 1.349 ±0.002 1.358 0.010 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.094 0.010 2 6
C3H4 cyclopropene rCH 1.072   1.082 0.010 2 4
NH+ imidogen cation rHN 1.070 ±0.001 1.080 0.010 1 2
C2H2 Acetylene rCH 1.063   1.073 0.010 1 3
C6H6 Fulvene rCH 1.080 ±0.005 1.091 0.011 5 11
C2H5F fluoroethane rCH 1.090 ±0.007 1.101 0.011 2 7
CH3Br methyl bromide rCH 1.082 ±0.001 1.093 0.011 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.482 0.011 1 2
CHONH2 formamide rNH 1.001   1.012 0.011 3 5
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.357 0.012 2 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.103 0.012 2 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.074 0.012 4 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.092 0.012 2 6
NH2CONH2 Urea rNH 0.998   1.010 0.013 4 8
C6H6 Fulvene rCH 1.078 ±0.005 1.091 0.013 3 9
CH2NN diazomethane rC=N 1.300   1.313 0.013 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.099 0.013 3 5
CH4 Methane rCH 1.087 ±0.001 1.100 0.013 1 2
BH3 boron trihydride rBH 1.190   1.204 0.014 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.487 0.014 1 3
C6H5OCH3 Anisole rCO 1.399   1.413 0.014 1 7
C6H6 Fulvene rC=C 1.355 ±0.004 1.369 0.014 3 5
CH3CH2CHO Propanal rCC 1.509   1.523 0.014 2 3
C5H8 Cyclopentene rCC 1.518   1.533 0.015 2 4
CH3CH2OH Ethanol rCH 1.088   1.103 0.015 1 5
C7H16 heptane rCC 1.534   1.550 0.016 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.531 0.017 1 4
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.487 0.017 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.110 0.017 1 3
H2O Water rOH 0.958 ±0.000 0.976 0.018 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.554 0.018 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.494 0.019 1 2
CH3CH2OH Ethanol rCH 1.086   1.106 0.020 2 8
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.501 0.021 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.551 0.021 1 3
CH3CH2CHO Propanal rCC 1.523   1.545 0.022 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.470 0.022 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.557 0.022 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.449 0.023 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.547 0.023 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.529 0.024 1 2
H2Se Hydrogen selenide rHSe 1.460   1.485 0.025 1 2
C2H2 Acetylene rC#C 1.203   1.228 0.025 1 2
C4H6O Cyclobutanone rCC 1.527   1.554 0.027 2 3
C4H6O Cyclobutanone rCC 1.556   1.583 0.027 3 5
OH Hydroxyl radical rOH 0.970   0.997 0.028 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.539 0.028 1 2
HOBr Hypobromous acid rOH 0.961   0.989 0.028 1 2
C3H5 Allyl radical rCH 1.069   1.097 0.028 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.505 0.029 5 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.595 0.030 3 4
C3H6 Cyclopropane rCC 1.501   1.531 0.030 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.558 0.030 1 3
OCSe Carbonyl selenide rC=O 1.159   1.189 0.030 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.948 0.031 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.501 0.031 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.524 0.031 2 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.248 0.031 2 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.948 0.031 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.582 0.031 3 6
N2 Nitrogen diatomic rN#N 1.098   1.129 0.032 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.198 0.032 2 3
SH+ sulfur monohydride cation rHS 1.374   1.407 0.033 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.448 0.033 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.210 0.033 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.048 0.033 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.964 0.034 2 3
C6H5OCH3 Anisole rCO 1.433   1.468 0.035 7 8
BeH beryllium monohydride rBeH 1.343   1.379 0.036 1 2
NO+ nitric oxide cation rN=O 1.066   1.103 0.037 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.256 0.037 1 4
N3 azide radical rNN 1.181   1.219 0.038 1 2
B2 Boron diatomic rBB 1.590   1.629 0.039 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.332 0.040 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.169 0.040 1 2
CH2NN diazomethane rN=N 1.139   1.179 0.040 2 3
PH+ phosphorus monohydride cation rHP 1.435   1.476 0.041 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.750 0.041 1 3
GeH germylidene rHGe 1.588   1.630 0.042 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.157 0.042 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.235 0.043 2 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.818 0.044 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.360 0.045 1 2
BN boron nitride rB=N 1.325   1.370 0.045 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.189 0.047 1 3
HNCO Isocyanic acid rC=O 1.164   1.212 0.048 3 4
OH- hydroxide anion rOH 0.964   1.013 0.049 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.551 0.049 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.400 0.050 1 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.326 0.052 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.423 0.053 1 2
O2+ diatomic oxygen cation rOO 1.116   1.170 0.054 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.256 0.054 2 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.563 0.056 1 2
BF3 Borane, trifluoro- rBF 1.307   1.363 0.056 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.210 0.057 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.000 0.058 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.378 0.062 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.234 0.063 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.568 0.064 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.462 0.064 1 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.940 0.065 1 2
O2 Oxygen diatomic rO=O 1.208   1.274 0.066 1 2
As2 Arsenic diatomic rAs#As 2.103   2.169 0.067 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.955 0.069 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.994 0.070 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.747 0.071 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.807 0.071 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.819 0.074 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.463 0.076 1 4
MgH+ magnesium monohydride cation rHMg 1.652   1.727 0.076 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.002 0.077 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.672 0.077 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.347 0.080 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.163 0.082 1 2
BeO beryllium oxide rBe=O 1.331   1.414 0.083 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.266 0.086 1 2
NaLi lithium sodium rLiNa 2.889   2.977 0.088 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.347 0.089 1 2
CS carbon monosulfide rC#S 1.535   1.625 0.090 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.025 0.091 1 2
Li2 Lithium diatomic rLiLi 2.673   2.771 0.098 1 2
NaK Sodium Potassium rNaK 3.589 ±0.010 3.688 0.099 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.704 0.102 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.544 0.104 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.279 0.108 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.855 0.108 1 3
Na2 Sodium diatomic rNaNa 3.079   3.189 0.110 1 2
F2 Fluorine diatomic rFF 1.412   1.523 0.111 1 2
AlN Aluminum nitride rN#Al 1.786   1.899 0.113 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.877 0.115 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.705 0.115 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.926 0.116 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.724 0.117 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.882 0.123 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.898 0.124 1 3
P2 Phosphorus diatomic rP#P 1.893   2.019 0.126 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.105 0.129 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.745 0.133 1 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.648 0.133 4 5
HOBr Hypobromous acid rBrO 1.834   1.968 0.134 2 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.774 0.135 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.787 0.141 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.864 0.143 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.310 0.144 1 2
Si2 Silicon diatomic rSiSi 2.246   2.394 0.148 1 2
CaF Calcuium monofluoride rFCa 1.967 ±0.001 2.117 0.150 1 2
PO Phosphorus monoxide rP=O 1.476   1.627 0.151 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.899 0.154 1 2
P2+ phosphorus dimer cation rPP 1.986   2.141 0.155 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.194 0.157 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.982 0.161 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.325 0.161 1 2
PO- phosphorus monoxide anion rOP 1.540   1.703 0.163 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.410 0.167 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.202 0.169 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.594 0.170 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.673 0.173 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.865 0.176 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.644 0.177 1 2
CCl2 dichloromethylene rCCl 1.711   1.889 0.177 1 2
As4 Arsenic tetramer rAsAs 2.435   2.618 0.183 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.317 0.187 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.732 0.187 1 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.773 0.188 1 3
BrO Bromine monoxide rOBr 1.718   1.912 0.195 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.865 0.198 1 2
SO Sulfur monoxide rS=O 1.481   1.680 0.198 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 2.025 0.200 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.615 0.202 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.213 0.210 1 2
Br2 Bromine diatomic rBrBr 2.281   2.513 0.232 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.858 0.247 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.385 0.249 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.261 0.273 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.327 0.276 1 2
SCl sulfur monochloride rSCl 1.975   2.253 0.278 1 2
CaCl calcium monochloride rClCa 2.437   2.715 0.279 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.177 0.285 1 2
219 molecules.