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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.412 -0.085 1 2
PS phosphorus sulfide rP=S 1.900   1.825 -0.075 1 2
CP Carbon monophosphide rC#P 1.562   1.507 -0.055 1 2
SiN Silicon nitride rSiN 1.575   1.525 -0.050 1 2
CN Cyano radical rC#N 1.172   1.123 -0.049 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.556 -0.040 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.146 -0.034 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.504 -0.030 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.089 -0.026 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.450 -0.025 1 2
GeH germylidene rHGe 1.588   1.564 -0.024 1 2
As4 Arsenic tetramer rAsAs 2.435   2.412 -0.023 1 2
Br2 Bromine diatomic rBrBr 2.281   2.261 -0.020 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.492 -0.019 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.072 -0.018 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.136 -0.018 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.584 -0.018 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.419 -0.016 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.999 -0.016 1 2
SH+ sulfur monohydride cation rHS 1.374   1.359 -0.015 1 2
F2 Fluorine diatomic rFF 1.412   1.397 -0.015 1 2
HOBr Hypobromous acid rBrO 1.834   1.819 -0.015 2 3
BN boron nitride rB=N 1.325   1.312 -0.013 1 2
CH2 Methylene rCH 1.085   1.072 -0.013 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.280 -0.012 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.124 -0.012 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.404 -0.011 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.080 -0.010 1 3
MgO magnesium oxide rMgO 1.749   1.740 -0.009 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.072 -0.009 1 2
CCl carbon monochloride rCCl 1.649   1.640 -0.009 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.062 -0.008 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 4
CH Methylidyne rCH 1.120   1.112 -0.008 1 2
BH Boron monohydride rBH 1.232   1.225 -0.008 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.712 -0.008 1 2
NH Imidogen rNH 1.036   1.029 -0.007 1 2
NF nitrogen fluoride rNF 1.317   1.310 -0.007 1 2
CF Fluoromethylidyne rCF 1.276   1.270 -0.006 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.160 -0.006 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.753 -0.006 1 2
PH phosphorus monohydride rPH 1.422   1.417 -0.005 1 2
D2 Deuterium diatomic rDD 0.742   0.736 -0.005 1 2
HD Deuterium hydride rDH 0.741   0.736 -0.005 1 2
H2 Hydrogen diatomic rHH 0.741   0.736 -0.005 1 2
AlS Aluminum sulfide rAlS 2.029   2.024 -0.005 1 2
BeH beryllium monohydride rBeH 1.343   1.338 -0.004 1 2
BH3 boron trihydride rBH 1.190   1.186 -0.004 1 2
SH Mercapto radical rSH 1.341   1.336 -0.004 1 2
SiH Silylidyne rSiH 1.520   1.516 -0.004 1 2
DS Mercapto-d rSD 1.341   1.336 -0.004 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.770 -0.004 1 2
DO Hydroxyl-d rDO 0.970   0.966 -0.004 1 2
OH Hydroxyl radical rOH 0.970   0.966 -0.004 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.501 -0.003 1 2
CH4 Methane rCH 1.087 ±0.001 1.084 -0.003 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.985 -0.003 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.312 -0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.264 -0.002 1 2
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
C2H2 Acetylene rCH 1.063   1.061 -0.002 1 3
BS boron sulfide rBS 1.609   1.607 -0.002 1 2
OH- hydroxide anion rOH 0.964   0.962 -0.002 1 2
MgH magnesium monohydride rMgH 1.730   1.729 -0.001 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.638 -0.001 1 2
SCl sulfur monochloride rSCl 1.975   1.974 -0.001 1 2
AlH aluminum monohydride rAlH 1.648   1.647 -0.001 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.917 0.000 1 2
H2O Water rOH 0.958 ±0.000 0.958 0.000 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
AlO Aluminum monoxide rAlO 1.618   1.619 0.001 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.653 0.001 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.630 0.001 1 2
SF Monosulfur monofluoride rSF 1.599   1.601 0.002 1 2
PCl phosphorus chloride rPCl 2.018   2.020 0.003 1 2
CS carbon monosulfide rC#S 1.535   1.538 0.003 1 2
BO boron monoxide rB=O 1.205   1.208 0.003 1 2
B2 Boron diatomic rBB 1.590   1.594 0.004 1 2
Si2 Silicon diatomic rSiSi 2.246   2.250 0.004 1 2
P2+ phosphorus dimer cation rPP 1.986   1.990 0.004 1 2
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
BF3 Borane, trifluoro- rBF 1.307   1.312 0.005 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.600 0.006 1 2
PF phosphorus monofluoride rPF 1.593   1.598 0.006 1 2
C2H2 Acetylene rC#C 1.203   1.209 0.006 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.135 0.006 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.068 0.007 1 2
BeCl beryllium chloride rBeCl 1.797   1.806 0.009 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.186 0.009 1 2
MgS magnesium sulfide rMgS 2.143   2.151 0.009 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.267 0.009 1 2
BeF Beryllium monofluoride rBeF 1.361   1.370 0.009 1 2
SiF silicon monofluoride rSiF 1.604   1.614 0.010 1 2
S2 Sulfur diatomic rS=S 1.889   1.899 0.010 1 2
SO Sulfur monoxide rS=O 1.481   1.491 0.010 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.940 0.011 1 2
BeS beryllium sulfide rBe=S 1.742   1.752 0.011 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.511 0.011 1 2
PO- phosphorus monoxide anion rOP 1.540   1.551 0.011 1 2
O2 Oxygen diatomic rO=O 1.208   1.219 0.011 1 2
N2 Nitrogen diatomic rN#N 1.098   1.110 0.013 1 2
NO+ nitric oxide cation rN=O 1.066   1.079 0.013 1 2
C2 Carbon diatomic rC=C 1.243   1.256 0.013 1 2
C3H5 Allyl radical rCH 1.069   1.082 0.013 1 2
LiO lithium oxide rLiO 1.688   1.702 0.013 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.604 0.014 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.144 0.014 1 2
PO Phosphorus monoxide rP=O 1.476   1.491 0.015 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.671 0.016 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.187 0.017 1 2
BeO beryllium oxide rBe=O 1.331   1.348 0.017 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.582 0.018 1 2
MgCl magnesium monochloride rMgCl 2.199   2.217 0.018 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.529 0.019 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.844 0.019 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.041 0.021 1 2
MgF Magnesium monofluoride rMgF 1.750   1.771 0.021 1 2
P2 Phosphorus diatomic rP#P 1.893   1.917 0.024 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.465 0.025 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.451 0.027 1 2
AlN Aluminum nitride rN#Al 1.786   1.814 0.028 1 2
PN Phosphorus mononitride rP#N 1.491   1.519 0.029 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.916 0.030 1 2
O2+ diatomic oxygen cation rOO 1.116   1.149 0.032 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.042 0.040 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.546 0.044 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.405 0.044 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.994 0.068 1 2
Li2 Lithium diatomic rLiLi 2.673   2.746 0.073 1 2
NaLi lithium sodium rLiNa 2.889   2.972 0.083 1 2
Na2 Sodium diatomic rNaNa 3.079   3.173 0.094 1 2
FO Oxygen monofluoride rFO 1.354   1.499 0.145 1 2
133 molecules.