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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at mPW1PW91/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.596 -0.148 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.903 -0.148 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.620 -0.104 1 2
CuH Copper monohydride rHCu 1.463   1.367 -0.096 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.434 -0.068 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.085 -0.045 2 7
KF Potassium Fluoride rKF 2.171 ±0.000 2.126 -0.045 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.202 -0.044 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.522 -0.024 1 2
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.516 -0.020 1 5
C6H5OCH3 Anisole rCO 1.399   1.379 -0.020 1 7
C9H8 Indene rCC 1.415 ±0.170 1.396 -0.019 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.093 -0.018 3 4
P2+ phosphorus dimer cation rPP 1.986   1.968 -0.018 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.098 -0.017 2 6
As4 Arsenic tetramer rAsAs 2.435   2.419 -0.016 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.760 -0.014 1 2
SH+ sulfur monohydride cation rHS 1.374   1.361 -0.013 1 2
Br2 Bromine diatomic rBrBr 2.281   2.269 -0.012 1 2
C8H8 cubane rCH 1.097   1.085 -0.012 1 9
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.333 -0.012 2 3
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.078 -0.012 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.932 -0.010 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.339 -0.010 1 2
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
CH3ONO Methyl nitrite rCH 1.102   1.092 -0.010 1 4
B2H6 Diborane rBH 1.200   1.190 -0.010 1 5
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.161 -0.009 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.426 -0.009 1 2
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
P2 Phosphorus diatomic rP#P 1.893   1.885 -0.008 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.817 -0.008 1 2
CH2NN diazomethane rC=N 1.300   1.293 -0.007 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
As2 Arsenic diatomic rAs#As 2.103   2.097 -0.006 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.095 -0.005 5 11
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
C6H8 1,3-Cyclohexadiene rCH 1.090   1.085 -0.005 1 7
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.287 -0.005 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.475 -0.005 1 2
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.642 -0.004 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 3
C6H5OH phenol rC:C 1.398   1.395 -0.003 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.163 -0.003 1 2
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 7
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.772 -0.002 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.353 -0.002 3 5
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
CH3ONO Methyl nitrite rCH 1.090   1.088 -0.002 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 4
NS+ nitrogen sulfide cation rNS 1.440   1.438 -0.002 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.089 -0.001 1 4
CH3NC methyl isocyanide rCH 1.094   1.093 -0.001 1 4
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.809 -0.001 1 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.336 -0.001 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.080 -0.000 5 11
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.084 -0.000 2 6
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.108 -0.000 1 5
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 0.000 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.037 0.000 1 2
C5H8 Cyclopentene rCC 1.518   1.518 0.000 2 4
C6H5OH phenol rCH 1.082   1.082 0.000 4 11
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.095 0.000 2 6
C6H6 Fulvene rCH 1.078 ±0.005 1.079 0.001 3 9
C6H8 1,3-Cyclohexadiene rCC 1.466   1.467 0.001 2 3
C6H5OH phenol rCH 1.084   1.085 0.001 2 9
GeF Germanium monofluoride rF-Ge 1.745   1.746 0.001 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.472 0.001 1 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.101 0.001 1 11
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 8
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.470 0.002 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.472 0.002 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.428 0.002 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.317 0.002 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.711 0.002 1 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.094 0.003 2 6
C7H16 heptane rCC 1.534   1.537 0.003 1 2
CH2NN diazomethane rHC 1.075   1.078 0.003 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.093 0.003 2 7
NaK Sodium Potassium rNaK 3.589 ±0.010 3.592 0.003 1 2
D2 Deuterium diatomic rDD 0.742   0.746 0.004 1 2
HD Deuterium hydride rDH 0.741   0.746 0.004 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
BH3 boron trihydride rBH 1.190   1.196 0.006 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.479 0.006 1 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.930 0.006 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.089 0.006 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.039 0.006 1 4
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.093 0.007 3 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.543 0.007 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.987 0.007 6 8
C6H5OH phenol rCH 1.076   1.083 0.007 3 10
DS Mercapto-d rSD 1.341   1.348 0.007 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.484 0.008 5 6
CH3CH(NH2)COOH Alanine rCC 1.544   1.552 0.008 3 4
HSe Selenium monohydride rHSe 1.475 ±0.010 1.483 0.008 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.512 0.008 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.933 0.008 1 4
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.283 0.008 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.829 0.009 1 2
CHONH2 formamide rNH 1.001   1.010 0.009 3 6
LiCl- lithium chloride anion rLiCl 2.180   2.189 0.009 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.089 0.010 1 9
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.146 0.010 1 2
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
Si2 Silicon diatomic rSiSi 2.246   2.256 0.010 1 2
C4H6O Cyclobutanone rCC 1.556   1.567 0.011 3 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.535 0.011 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.546 0.011 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.230 0.011 1 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.601 0.011 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.481 0.011 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.460 0.011 1 2
CHONH2 formamide rNH 1.001   1.013 0.012 3 5
CS carbon monosulfide rC#S 1.535   1.547 0.012 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.946 0.012 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.748 0.012 1 2
N2 Nitrogen diatomic rN#N 1.098   1.110 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.506 0.013 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.888 0.013 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.428 0.014 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.519 0.014 1 2
NO+ nitric oxide cation rN=O 1.066   1.080 0.014 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.180 0.014 2 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.907 0.015 1 2
SCl sulfur monochloride rSCl 1.975   1.991 0.016 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.544 0.016 1 3
AlH+ aluminum monohydride cation rHAl 1.602   1.618 0.016 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.525 0.016 2 3
C6H5OCH3 Anisole rCO 1.433   1.449 0.016 7 8
C6H5OH phenol rCO 1.364   1.380 0.016 1 7
OCSe Carbonyl selenide rC=O 1.159   1.175 0.016 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.582 0.017 3 4
CH2NN diazomethane rN=N 1.139   1.156 0.017 2 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.460 0.017 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.367 0.017 1 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.387 0.017 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.133 0.018 1 2
H2Se Hydrogen selenide rHSe 1.460   1.478 0.018 1 2
I2 Iodine diatomic rII 2.665   2.684 0.018 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
N3 azide radical rNN 1.181   1.201 0.020 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.418 0.020 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.151 0.020 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.697 0.021 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.606 0.021 1 3
BeH beryllium monohydride rBeH 1.343   1.364 0.021 1 2
HClO4 perchloric acid rHO 0.980   1.001 0.021 3 6
BN boron nitride rB=N 1.325   1.346 0.021 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.213 0.021 2 4
NH+ imidogen cation rHN 1.070 ±0.001 1.092 0.022 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.635 0.023 1 3
C4H6O Cyclobutanone rCC 1.527   1.550 0.023 2 3
SO+ sulfur monoxide cation rO=S 1.424   1.447 0.023 1 2
AlN Aluminum nitride rN#Al 1.786   1.810 0.024 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.536 0.025 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.242 0.025 2 5
PO2 Phosphorus dioxide rP=O 1.467   1.491 0.025 1 2
HOBr Hypobromous acid rBrO 1.834   1.859 0.025 2 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.576 0.025 3 6
BeO beryllium oxide rBe=O 1.331   1.356 0.026 1 2
PO Phosphorus monoxide rP=O 1.476   1.502 0.026 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.342 0.026 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.015 0.027 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
HClO4 perchloric acid rOCl 1.641 ±0.002 1.669 0.028 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.442 0.028 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.681 0.029 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.443 0.030 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.640 0.031 1 2
CH3ONO Methyl nitrite rCO 1.437   1.468 0.031 1 2
GeH germylidene rHGe 1.588   1.619 0.031 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.640 0.033 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.170 0.034 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.536 0.036 1 2
HOBr Hypobromous acid rOH 0.961   0.998 0.037 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.179 0.037 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.583 0.038 1 4
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.201 0.038 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.802 0.040 1 3
OH Hydroxyl radical rOH 0.970   1.010 0.041 1 2
B2 Boron diatomic rBB 1.590   1.632 0.042 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.225 0.043 6 7
BF Boron monofluoride rBF 1.267 ±0.000 1.310 0.043 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.638 0.043 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.559 0.043 4 5
SeO Selenium monoxide rSeO 1.639 ±0.001 1.683 0.043 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.790 0.043 1 3
PO- phosphorus monoxide anion rOP 1.540   1.583 0.043 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.246 0.044 2 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.961 0.044 1 2
SO Sulfur monoxide rS=O 1.481   1.525 0.044 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.765 0.044 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.552 0.045 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.976 0.046 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.452 0.048 1 4
HF+ hydrogen fluoride cation rHF 1.014   1.066 0.052 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.742 0.053 1 2
CCl2 dichloromethylene rCCl 1.711   1.767 0.056 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.033 0.057 1 2
CaF Calcuium monofluoride rFCa 1.967 ±0.001 2.026 0.059 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.656 0.060 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.451 0.063 1 4
BrO Bromine monoxide rOBr 1.718   1.781 0.064 1 2
CH3ONO Methyl nitrite rNO 1.398   1.465 0.067 2 6
O2+ diatomic oxygen cation rOO 1.116   1.184 0.068 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.738 0.071 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.316 0.074 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.335 0.077 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.693 0.083 1 2
OH- hydroxide anion rOH 0.964   1.049 0.085 1 2
NaLi lithium sodium rLiNa 2.889   2.979 0.090 1 2
Li2 Lithium diatomic rLiLi 2.673   2.766 0.093 1 2
Cu2 Copper dimer rCuCu 2.220   2.333 0.113 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.225 0.144 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.167 0.165 1 2
CaCl calcium monochloride rClCa 2.437   2.608 0.171 1 2
225 molecules.