National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CCSD(T)/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiO lithium oxide rLiO 1.688   1.619 -0.069 1 2
Si2 Silicon diatomic rSiSi 2.246   2.180 -0.066 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.683 -0.062 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.014 -0.037 1 2
LiOH lithium hydroxide rOH 0.969   0.953 -0.016 1 3
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.467 -0.013 1 2
B2H6 Diborane rBH 1.320   1.309 -0.011 1 3
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
CH2CHCl Ethene, chloro- rCH 1.090   1.081 -0.009 1 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.459 -0.008 1 2
CH3CH2OH Ethanol rCH 1.098   1.091 -0.007 1 6
CH3CHO Acetaldehyde rCH 1.114   1.107 -0.007 1 4
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.919 -0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.093 -0.005 3 7
CH2CO Ketene rCH 1.083   1.077 -0.005 1 4
CH3CCH propyne rCH 1.096   1.091 -0.005 1 5
P2H4 H2PPH2 rPH 1.417   1.412 -0.005 1 3
CH3CH2SH ethanethiol rCH 1.095   1.091 -0.004 1 4
D2 Deuterium diatomic rDD 0.742   0.738 -0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
HD Deuterium hydride rDH 0.741   0.738 -0.003 1 2
P2H4 H2PPH2 rPH 1.414   1.411 -0.003 1 4
SiH4 Silane rSiH 1.480 ±0.000 1.477 -0.003 1 2
SiH3F monofluorosilane rSiH 1.476   1.473 -0.003 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
SiH3Cl chlorosilane rSiH 1.475   1.472 -0.003 1 3
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.016 -0.002 2 6
SiH+ silicon monohydride cation rHSi 1.504   1.502 -0.002 1 2
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.098 -0.001 2 6
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.273 -0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.273 -0.001 1 2
CH3CH2SH ethanethiol rCH 1.092   1.091 -0.001 1 5
C4H8 cyclobutane rCH 1.093   1.093 -0.001 1 5
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
C2H5N Aziridine rCH 1.083   1.083 0.000 3 5
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.327 0.000 1 2
HS Mercapto radical rSH 1.341   1.341 0.000 1 2
C2H5N Aziridine rCH 1.084   1.085 0.001 3 6
CH3CH2SH ethanethiol rCH 1.090   1.091 0.001 2 7
DS Mercapto-d rSD 1.341   1.341 0.001 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.512 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
C2H2 Acetylene rCH 1.063   1.065 0.002 1 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.092 0.002 1 3
BH Boron monohydride rBH 1.232   1.235 0.002 1 2
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
BeH beryllium monohydride rBeH 1.343   1.345 0.002 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.082 0.003 2 5
CH3CH2Cl Ethyl chloride rCH 1.086   1.089 0.003 2 7
PH phosphorus monohydride rPH 1.422   1.425 0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.101 0.003 3 5
SiH Silylidyne rSiH 1.520   1.524 0.004 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.921 0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
BeCl beryllium monochloride rBeCl 1.797   1.801 0.004 1 2
CH3CH2OH Ethanol rCH 1.088   1.092 0.004 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.089 0.004 2 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.921 0.004 1 2
AlH aluminum monohydride rAlH 1.648   1.652 0.004 1 2
H2O Water rOH 0.958 ±0.000 0.962 0.004 1 2
GeH germylidene rHGe 1.588   1.592 0.004 1 2
C2H Ethynyl radical rC#C 1.217   1.221 0.004 1 2
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
C2H3 vinyl rCH 1.085   1.090 0.005 2 4
HO2 Hydroperoxy radical rOH 0.971   0.976 0.005 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.098 0.005 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.570 0.006 1 2
DO Hydroxyl-d rDO 0.970   0.976 0.006 1 2
CH Methylidyne rCH 1.120   1.126 0.006 1 2
OH Hydroxyl radical rOH 0.970   0.976 0.006 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.417 0.006 1 2
MgF Magnesium monofluoride rMgF 1.750   1.757 0.007 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.091 0.007 3 9
C3H6 Cyclopropane rCC 1.501   1.509 0.008 1 2
NH Imidogen rNH 1.036   1.044 0.008 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.729 0.009 1 2
SiN Silicon nitride rSiN 1.575   1.586 0.011 1 2
AlC Aluminum carbide rC=Al 1.955   1.967 0.012 1 2
CH3CH2OH Ethanol rCH 1.086   1.098 0.012 2 8
CP Carbon monophosphide rC#P 1.562   1.575 0.013 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.065 0.014 1 2
CN Cyano radical rC#N 1.172   1.186 0.014 1 2
BS boron sulfide rBS 1.609   1.624 0.015 1 2
MgOH magnesium hydroxide rOH 0.940   0.955 0.015 1 3
ClCN chlorocyanogen rC#N 1.161   1.176 0.015 2 3
NO Nitric oxide rN=O 1.154 ±0.000 1.169 0.015 1 2
OH- hydroxide anion rOH 0.964   0.979 0.015 1 2
C2 Carbon diatomic rC=C 1.243   1.258 0.015 1 2
C2H2 Acetylene rC#C 1.203   1.218 0.015 1 2
BO boron monoxide rB=O 1.205   1.220 0.015 1 2
BF3 Borane, trifluoro- rBF 1.307   1.322 0.015 1 2
H2CS Thioformaldehyde rC=S 1.611   1.626 0.015 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.670 0.016 1 2
LiOH lithium hydroxide rLiO 1.582   1.598 0.017 1 2
C3H5 Allyl radical rCH 1.069   1.087 0.018 1 2
MgH magnesium monohydride rMgH 1.730   1.747 0.018 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.051 0.018 1 4
CH2CO Ketene rC=O 1.162   1.180 0.018 2 3
BeS beryllium sulfide rBe=S 1.742   1.760 0.018 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.285 0.019 1 2
CS carbon monosulfide rC#S 1.535   1.554 0.019 1 2
C2H Ethynyl radical rCH 1.047   1.065 0.019 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.732 0.019 1 4
BeF Beryllium monofluoride rBeF 1.361   1.380 0.019 1 2
AlS Aluminum sulfide rAlS 2.029   2.048 0.019 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.200 0.020 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.148 0.020 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.082 0.021 1 2
CF Fluoromethylidyne rCF 1.276   1.297 0.021 1 2
HO2 Hydroperoxy radical rOO 1.331   1.351 0.021 1 2
MgO magnesium oxide rMgO 1.749   1.770 0.021 1 2
BeO beryllium oxide rBe=O 1.331   1.353 0.022 1 2
ClCN chlorocyanogen rCCl 1.629   1.651 0.022 1 2
O2 Oxygen diatomic rO=O 1.208   1.229 0.022 1 2
PN Phosphorus mononitride rP#N 1.491   1.513 0.022 1 2
N2 Nitrogen diatomic rN#N 1.098   1.120 0.022 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.951 0.022 1 2
SiH3F monofluorosilane rSiF 1.595   1.617 0.022 1 2
PS phosphorus sulfide rP=S 1.900   1.923 0.023 1 2
NF nitrogen fluoride rNF 1.317   1.341 0.024 1 2
MgCl magnesium monochloride rMgCl 2.199   2.223 0.024 1 2
FO Oxygen monofluoride rFO 1.354   1.379 0.025 1 2
SiF silicon monofluoride rSiF 1.604   1.629 0.025 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.535 0.025 1 2
PO Phosphorus monoxide rP=O 1.476   1.501 0.025 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.523 0.026 1 2
P2 Phosphorus diatomic rP#P 1.893   1.921 0.028 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.625 0.029 1 3
F2O Difluorine monoxide rFO 1.405   1.435 0.030 1 2
F2 Fluorine diatomic rFF 1.412   1.443 0.031 1 2
CCl carbon monochloride rCCl 1.649   1.681 0.032 1 2
MgS magnesium sulfide rMgS 2.143   2.175 0.032 1 2
PF phosphorus monofluoride rFP 1.593   1.626 0.034 1 2
PCl phosphorus chloride rPCl 2.018   2.052 0.034 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.396 0.035 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.922 0.035 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.630 0.035 1 2
S2 Sulfur diatomic rS=S 1.889   1.925 0.035 1 2
AlO Aluminum monoxide rAlO 1.618   1.654 0.036 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.633 0.036 1 2
MgOH magnesium hydroxide rMgO 1.767   1.804 0.037 1 2
SF Monosulfur monofluoride rSF 1.599   1.637 0.038 1 2
SSO Disulfur monoxide rS=S 1.884   1.926 0.041 2 3
SO Sulfur monoxide rS=O 1.481   1.523 0.041 1 2
SSO Disulfur monoxide rS=O 1.456   1.499 0.042 1 2
HOCl hypochlorous acid rClO 1.691   1.733 0.043 1 3
SCl sulfur monochloride rSCl 1.975   2.020 0.045 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.673 0.045 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.070 0.049 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.588 0.049 1 5
Cl2 Chlorine diatomic rClCl 1.988   2.038 0.050 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.316 0.051 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.717 0.051 1 2
Li2 Lithium diatomic rLiLi 2.673   2.733 0.060 1 2
NaLi lithium sodium rLiNa 2.889   2.953 0.064 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.673 0.070 1 3
CaH Calcium monohydride rHCa 2.003 ±0.000 2.125 0.123 1 2
C3H4 cyclopropene rCH 1.072   2.318 1.246 2 4
C3H4 cyclopropene rCH 1.088   2.493 1.405 1 6
167 molecules.