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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at QCISD/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
HO2 Hydroperoxy radical rOO 1.331   0.969 -0.362 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.202 -0.044 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.151 -0.029 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.088 -0.023 3 4
LiOH lithium hydroxide rOH 0.969   0.948 -0.021 1 3
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.198 -0.019 2 5
F2 Fluorine diatomic rFF 1.412   1.396 -0.016 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.075 -0.015 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.520 -0.015 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.000 -0.015 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.461 -0.014 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.279 -0.013 1 2
B2H6 Diborane rBH 1.200   1.187 -0.013 1 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.385 -0.013 1 3
HClO4 perchloric acid rHO 0.980   0.969 -0.011 3 6
F2O Difluorine monoxide rFO 1.405   1.394 -0.011 1 2
HOBr Hypobromous acid rBrO 1.834   1.824 -0.010 2 3
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.335 -0.010 2 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.209 -0.010 1 4
SH+ sulfur monohydride cation rHS 1.374   1.366 -0.009 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.081 -0.009 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.599 -0.008 1 2
C2H Ethynyl radical rC#C 1.217   1.209 -0.008 1 2
CH2 Methylene rCH 1.085   1.077 -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
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.429 -0.007 1 2
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
As4 Arsenic tetramer rAsAs 2.435   2.429 -0.006 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.310 -0.006 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.635 -0.006 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.540 -0.006 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.443 -0.006 1 2
O2+ diatomic oxygen cation rOO 1.116   1.111 -0.006 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.634 -0.005 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.081 -0.005 3 7
O2 Oxygen diatomic rO=O 1.208   1.203 -0.005 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.090 -0.005 1 4
P2+ phosphorus dimer cation rPP 1.986   1.982 -0.004 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.198 -0.004 2 4
H2Se Hydrogen selenide rHSe 1.460   1.456 -0.004 1 2
As2 Arsenic diatomic rAs#As 2.103   2.099 -0.004 1 2
GeH germylidene rHGe 1.588   1.584 -0.004 1 2
CN Cyano radical rC#N 1.172   1.168 -0.003 1 2
CH2NN diazomethane rN=N 1.139   1.136 -0.003 2 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.411 -0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.080 -0.003 1 4
CH2NN diazomethane rC=N 1.300   1.297 -0.003 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.756 -0.003 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.508 -0.003 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 8
NO+ nitric oxide cation rN=O 1.066   1.063 -0.003 1 2
ClCN chlorocyanogen rC#N 1.161   1.158 -0.002 2 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.082 -0.002 2 6
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.106 -0.002 1 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.915 -0.002 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.424 -0.002 1 2
CH2NN diazomethane rHC 1.075   1.073 -0.002 1 4
HOCl hypochlorous acid rOH 0.964   0.962 -0.001 1 2
FO Oxygen monofluoride rFO 1.354   1.353 -0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.916 -0.001 1 2
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
C2H5F fluoroethane rCH 1.090 ±0.007 1.089 -0.001 2 7
NO Nitric oxide rN=O 1.154 ±0.000 1.153 -0.001 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.735 -0.001 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.595 -0.001 1 2
DO Hydroxyl-d rDO 0.970   0.969 -0.001 1 2
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
CF Fluoromethylidyne rCF 1.276   1.276 -0.001 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.080 -0.001 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.745 -0.000 1 2
OH Hydroxyl radical rOH 0.970   0.969 -0.000 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.070 -0.000 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.091 -0.000 2 6
NF nitrogen fluoride rNF 1.317   1.317 0.000 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.775 0.000 1 2
BH3 boron trihydride rBH 1.190   1.190 0.000 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
CN- cyanide anion rC#N 1.177 ±0.004 1.178 0.001 1 2
CCl2O Phosgene rC=O 1.177   1.177 0.001 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.315 0.001 1 2
HNCO Isocyanic acid rC=O 1.164   1.165 0.001 3 4
OH- hydroxide anion rOH 0.964   0.965 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.276 0.001 1 2
HOBr Hypobromous acid rOH 0.961   0.962 0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.001 1 2
NH Imidogen rNH 1.036   1.037 0.001 1 2
D2 Deuterium diatomic rDD 0.742   0.743 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
HD Deuterium hydride rDH 0.741   0.743 0.001 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.647 0.001 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.167 0.001 1 2
CH Methylidyne rCH 1.120   1.121 0.002 1 2
C2H2 Acetylene rC#C 1.203   1.204 0.002 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.442 0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.482 0.002 1 2
BH Boron monohydride rBH 1.232   1.234 0.002 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.416 0.002 1 2
CP Carbon monophosphide rC#P 1.562   1.565 0.002 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.118 0.002 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.195 0.003 2 4
N2O3 Dinitrogen trioxide rN=O 1.142   1.145 0.003 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.588 0.003 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.096 0.003 1 3
SH Mercapto radical rSH 1.341   1.344 0.003 1 2
N2 Nitrogen diatomic rN#N 1.098   1.101 0.003 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.270 0.003 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.131 0.003 1 2
DS Mercapto-d rSD 1.341   1.344 0.003 1 2
BN boron nitride rB=N 1.325   1.328 0.003 1 2
C2H3 vinyl rCH 1.085   1.089 0.004 2 4
SiN Silicon nitride rSiN 1.575   1.579 0.004 1 2
BF3 Borane, trifluoro- rBF 1.307   1.311 0.004 1 2
PH phosphorus monohydride rPH 1.422   1.426 0.004 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.170 0.004 2 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.090 0.004 3 5
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.447 0.004 1 2
H2CS Thioformaldehyde rC=S 1.611   1.615 0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.506 0.005 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.429 0.005 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.509 0.005 1 2
HOCl hypochlorous acid rClO 1.691   1.696 0.005 1 3
BO boron monoxide rB=O 1.205   1.210 0.005 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.511 0.006 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.634 0.006 1 2
BeH beryllium monohydride rBeH 1.343   1.349 0.006 1 2
SiH Silylidyne rSiH 1.520   1.527 0.007 1 2
LiOH lithium hydroxide rLiO 1.582   1.589 0.007 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.504 0.007 1 2
SF Monosulfur monofluoride rSF 1.599   1.607 0.007 1 2
NH2CONH2 Urea rNH 0.998   1.005 0.007 4 8
AlH aluminum monohydride rAlH 1.648   1.655 0.008 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.553 0.008 1 4
P2 Phosphorus diatomic rP#P 1.893   1.902 0.008 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.478 0.008 1 2
Si2 Silicon diatomic rSiSi 2.246   2.254 0.008 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.475 0.009 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.834 0.009 1 2
MgOH magnesium hydroxide rOH 0.940   0.949 0.009 1 3
C2 Carbon diatomic rC=C 1.243   1.251 0.009 1 2
BeF Beryllium monofluoride rBeF 1.361   1.370 0.009 1 2
PF phosphorus monofluoride rPF 1.593   1.601 0.009 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.728 0.009 1 2
CS carbon monosulfide rC#S 1.535   1.544 0.009 1 2
BS boron sulfide rBS 1.609   1.619 0.009 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.173 0.009 1 2
SSO Disulfur monoxide rS=O 1.456   1.466 0.010 1 2
SO Sulfur monoxide rS=O 1.481   1.491 0.010 1 2
CCl2O Phosgene rCCl 1.737   1.747 0.011 2 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.521 0.012 1 2
PO Phosphorus monoxide rP=O 1.476   1.488 0.012 1 2
BrO Bromine monoxide rOBr 1.718   1.729 0.012 1 2
BeS beryllium sulfide rBe=S 1.742   1.754 0.012 1 2
LiO lithium oxide rLiO 1.688   1.700 0.012 1 2
Br2 Bromine diatomic rBrBr 2.281   2.293 0.012 1 2
SiF silicon monofluoride rSiF 1.604   1.618 0.013 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.608 0.013 1 2
MgH magnesium monohydride rMgH 1.730   1.743 0.013 1 2
ClCN chlorocyanogen rCCl 1.629   1.642 0.013 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.271 0.013 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.615 0.014 1 2
PO- phosphorus monoxide anion rOP 1.540   1.554 0.014 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.150 0.014 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.906 0.014 1 2
BeCl beryllium chloride rBeCl 1.797   1.812 0.015 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.515 0.015 1 2
C3H5 Allyl radical rCH 1.069   1.084 0.015 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.944 0.015 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.605 0.015 1 2
S2 Sulfur diatomic rS=S 1.889   1.905 0.015 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.428 0.016 1 2
SSO Disulfur monoxide rS=S 1.884   1.900 0.016 2 3
CCl carbon monochloride rCCl 1.649   1.665 0.016 1 2
B2 Boron diatomic rBB 1.590   1.606 0.016 1 2
C2H Ethynyl radical rCH 1.047   1.062 0.016 1 3
MgF Magnesium monofluoride rMgF 1.750   1.767 0.017 1 2
MgCl magnesium monochloride rMgCl 2.199   2.216 0.017 1 2
BeO beryllium oxide rBe=O 1.331   1.349 0.018 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.582 0.019 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.671 0.019 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.040 0.020 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.675 0.020 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.082 0.021 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.425 0.021 1 4
Cl2 Chlorine diatomic rClCl 1.988   2.010 0.022 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.193 0.023 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.153 0.023 1 2
MgS magnesium sulfide rMgS 2.143   2.166 0.024 1 2
AlN Aluminum nitride rN#Al 1.786   1.810 0.024 1 2
MgOH magnesium hydroxide rMgO 1.767   1.791 0.024 1 2
AlO Aluminum monoxide rAlO 1.618   1.643 0.025 1 2
AlS Aluminum sulfide rAlS 2.029   2.054 0.025 1 2
SCl sulfur monochloride rSCl 1.975   2.002 0.027 1 2
Li2 Lithium diatomic rLiLi 2.673   2.700 0.027 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.638 0.027 1 2
MgO magnesium oxide rMgO 1.749   1.778 0.029 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.647 0.036 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.923 0.037 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.403 0.043 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.547 0.045 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.053 0.051 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.978 0.052 1 2
NaLi lithium sodium rLiNa 2.889   2.950 0.061 1 2
Na2 Sodium diatomic rNaNa 3.079   3.178 0.099 1 2
HO2 Hydroperoxy radical rOH 0.971   1.829 0.858 1 3
209 molecules.