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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.421 -0.076 1 2
Si2 Silicon diatomic rSiSi 2.246   2.170 -0.076 1 2
PS phosphorus sulfide rP=S 1.900   1.829 -0.071 1 2
CN Cyano radical rC#N 1.172   1.126 -0.046 1 2
CP Carbon monophosphide rC#P 1.562   1.517 -0.045 1 2
C2H Ethynyl radical rC#C 1.217   1.174 -0.043 1 2
SiN Silicon nitride rSiN 1.575   1.533 -0.042 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.148 -0.032 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.567 -0.029 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.511 -0.024 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.093 -0.022 1 2
FO Oxygen monofluoride rFO 1.354   1.333 -0.021 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.962 -0.018 6 8
HO2 Hydroperoxy radical rOO 1.331   1.313 -0.017 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.137 -0.017 1 2
LiOH lithium hydroxide rOH 0.969   0.953 -0.017 1 3
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.074 -0.016 1 3
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
GeH germylidene rHGe 1.588   1.573 -0.015 1 2
BrO Bromine monoxide rOBr 1.718   1.702 -0.015 1 2
CH2NH Methanimine rCH 1.103   1.090 -0.013 1 3
PH+ phosphorus monohydride cation rHP 1.435   1.422 -0.013 1 2
SH+ sulfur monohydride cation rHS 1.374   1.362 -0.013 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.589 -0.012 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.002 -0.012 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.499 -0.012 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.281 -0.011 1 2
HOBr Hypobromous acid rBrO 1.834   1.823 -0.011 2 3
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
CuH Copper monohydride rHCu 1.463   1.452 -0.011 1 2
F2 Fluorine diatomic rFF 1.412   1.401 -0.011 1 2
B2H6 Diborane rBH 1.320   1.310 -0.010 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.925 -0.009 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.407 -0.008 1 2
BN boron nitride rB=N 1.325   1.317 -0.008 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
CH Methylidyne rCH 1.120   1.113 -0.007 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.064 -0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.085 -0.005 1 2
NH Imidogen rNH 1.036   1.031 -0.005 1 2
BH Boron monohydride rBH 1.232   1.227 -0.005 1 2
P2H4 H2PPH2 rPH 1.417   1.412 -0.005 1 3
HClO4 perchloric acid rHO 0.980   0.975 -0.005 3 6
D2 Deuterium diatomic rDD 0.742   0.737 -0.004 1 2
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
HD Deuterium hydride rDH 0.741   0.737 -0.004 1 2
H2 Hydrogen diatomic rHH 0.741   0.737 -0.004 1 2
As4 Arsenic tetramer rAsAs 2.435   2.431 -0.004 1 2
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
MgO magnesium oxide rMgO 1.749   1.746 -0.003 1 2
SiH3F monofluorosilane rSiH 1.476   1.474 -0.003 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.477 -0.002 1 2
Br2 Bromine diatomic rBrBr 2.281   2.279 -0.002 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.717 -0.002 1 2
PH phosphorus monohydride rPH 1.422   1.420 -0.002 1 2
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.002 1 3
BeH beryllium monohydride rBeH 1.343   1.341 -0.002 1 2
P2H4 H2PPH2 rPH 1.414   1.412 -0.002 1 4
CH2NN diazomethane rHC 1.075   1.073 -0.002 1 4
CCl carbon monochloride rCCl 1.649   1.648 -0.002 1 2
SH Mercapto radical rSH 1.341   1.339 -0.001 1 2
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
CH2NN diazomethane rN=N 1.139   1.138 -0.001 2 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.514 -0.001 4 5
DS Mercapto-d rSD 1.341   1.339 -0.001 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.314 -0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.086 -0.001 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.758 -0.000 1 2
CF Fluoromethylidyne rCF 1.276   1.276 -0.000 1 2
DO Hydroxyl-d rDO 0.970   0.969 -0.000 1 2
OH Hydroxyl radical rOH 0.970   0.969 -0.000 1 2
NF nitrogen fluoride rNF 1.317   1.317 0.000 1 2
SiH Silylidyne rSiH 1.520   1.520 0.000 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.275 0.000 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.000 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.504 0.000 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.552 0.001 3 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.001 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.094 0.001 1 3
C2H3 vinyl rCH 1.085   1.087 0.002 2 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.139 0.003 1 2
MgH magnesium monohydride rMgH 1.730   1.732 0.003 1 2
OH- hydroxide anion rOH 0.964   0.967 0.003 1 2
HO2 Hydroperoxy radical rOH 0.971   0.974 0.003 1 3
H2O Water rOH 0.958 ±0.000 0.961 0.004 1 2
H2CS Thioformaldehyde rC=S 1.611   1.615 0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
BS boron sulfide rBS 1.609   1.613 0.004 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.271 0.004 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.656 0.004 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.922 0.004 1 2
AlH aluminum monohydride rAlH 1.648   1.652 0.005 1 2
AlS Aluminum sulfide rAlS 2.029   2.034 0.005 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.392 0.005 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.922 0.005 1 2
HOCl hypochlorous acid rOH 0.964   0.969 0.005 1 2
HOCl hypochlorous acid rClO 1.691   1.697 0.006 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.421 0.007 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.265 0.007 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.044 0.007 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.618 0.008 1 2
HOBr Hypobromous acid rOH 0.961   0.969 0.008 1 2
CS carbon monosulfide rC#S 1.535   1.543 0.008 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.744 0.008 1 2
NH2CONH2 Urea rNH 0.998   1.007 0.009 4 8
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.783 0.009 1 2
B2 Boron diatomic rBB 1.590   1.599 0.009 1 2
BO boron monoxide rB=O 1.205   1.214 0.009 1 2
C2H2 Acetylene rC#C 1.203   1.212 0.010 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.604 0.010 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.755 0.010 1 2
BF3 Borane, trifluoro- rBF 1.307   1.317 0.010 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.638 0.010 1 2
CH2NN diazomethane rC=N 1.300   1.310 0.010 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.139 0.011 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.999 0.011 1 2
MgOH magnesium hydroxide rOH 0.940   0.951 0.011 1 3
SCl sulfur monochloride rSCl 1.975   1.987 0.012 1 2
SF Monosulfur monofluoride rSF 1.599   1.612 0.013 1 2
C2H Ethynyl radical rCH 1.047   1.060 0.013 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.191 0.014 1 2
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
AlO Aluminum monoxide rAlO 1.618   1.632 0.014 1 2
P2+ phosphorus dimer cation rPP 1.986   2.001 0.015 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.066 0.016 1 2
N2 Nitrogen diatomic rN#N 1.098   1.114 0.016 1 2
PCl phosphorus chloride rPCl 2.018   2.034 0.016 1 2
BeF Beryllium monofluoride rBeF 1.361   1.377 0.016 1 2
NO+ nitric oxide cation rN=O 1.066   1.082 0.016 1 2
O2 Oxygen diatomic rO=O 1.208   1.225 0.017 1 2
C2 Carbon diatomic rC=C 1.243   1.260 0.017 1 2
MgS magnesium sulfide rMgS 2.143   2.160 0.017 1 2
BeCl beryllium chloride rBeCl 1.797   1.815 0.018 1 2
PF phosphorus monofluoride rPF 1.593   1.611 0.018 1 2
PO- phosphorus monoxide anion rOP 1.540   1.559 0.019 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.910 0.019 1 2
BeS beryllium sulfide rBe=S 1.742   1.761 0.019 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.081 0.020 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.950 0.020 1 2
SiH3F monofluorosilane rSiF 1.595   1.615 0.021 1 2
SO Sulfur monoxide rS=O 1.481   1.502 0.021 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.521 0.021 1 2
S2 Sulfur diatomic rS=S 1.889   1.911 0.022 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.663 0.022 1 3
MgOH magnesium hydroxide rMgO 1.767   1.789 0.022 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.608 0.023 1 3
LiOH lithium hydroxide rLiO 1.582   1.604 0.023 1 2
SiF silicon monofluoride rSiF 1.604   1.627 0.023 1 2
PO Phosphorus monoxide rP=O 1.476   1.499 0.023 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.436 0.023 1 2
LiO lithium oxide rLiO 1.688   1.712 0.024 1 2
As2 Arsenic diatomic rAs#As 2.103   2.128 0.025 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.615 0.025 1 2
BeO beryllium oxide rBe=O 1.331   1.356 0.025 1 2
MgCl magnesium monochloride rMgCl 2.199   2.225 0.026 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.196 0.026 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.430 0.026 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.049 0.028 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.158 0.028 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.538 0.028 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.684 0.029 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.595 0.031 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.857 0.032 1 2
MgF Magnesium monofluoride rMgF 1.750   1.782 0.032 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.919 0.032 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.473 0.033 1 2
P2 Phosphorus diatomic rP#P 1.893   1.927 0.033 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.462 0.038 1 2
PN Phosphorus mononitride rP#N 1.491   1.529 0.038 1 2
O2+ diatomic oxygen cation rOO 1.116   1.155 0.039 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.553 0.051 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.413 0.052 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.999 0.073 1 2
Li2 Lithium diatomic rLiLi 2.673   2.750 0.077 1 2
NaLi lithium sodium rLiNa 2.889   2.975 0.086 1 2
Na2 Sodium diatomic rNaNa 3.079   3.177 0.098 1 2
179 molecules.