National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CCSD(T)/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Si2 Silicon diatomic rSiSi 2.246   2.180 -0.066 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.209 -0.037 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.151 -0.029 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.090 -0.021 3 4
LiOH lithium hydroxide rOH 0.969   0.950 -0.019 1 3
HF+ hydrogen fluoride cation rHF 1.014   1.002 -0.013 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.522 -0.013 1 2
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
HSe Selenium monohydride rHSe 1.475 ±0.010 1.463 -0.012 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.281 -0.011 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.206 -0.011 2 5
HClO4 perchloric acid rHO 0.980   0.972 -0.008 3 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.472 -0.008 1 2
BH+ boron monohydride cation rHB 1.215   1.207 -0.008 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 3
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
SH+ sulfur monohydride cation rHS 1.374   1.368 -0.006 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 4
PH+ phosphorus monohydride cation rHP 1.435   1.430 -0.005 1 2
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
C2H Ethynyl radical rC#C 1.217   1.212 -0.005 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.005 2 6
HBr+ hydrogen bromide cation rHBr 1.448   1.445 -0.003 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.469 -0.002 1 2
GeH germylidene rHGe 1.588   1.586 -0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
H2Se Hydrogen selenide rHSe 1.460   1.458 -0.002 1 2
C4H8 cyclobutane rCH 1.093   1.092 -0.001 1 5
HBr hydrogen bromide rHBr 1.414 ±0.000 1.413 -0.001 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.510 -0.001 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.080 -0.001 1 2
C4H8 cyclobutane rCH 1.091   1.090 -0.001 1 6
NO Nitric oxide rN=O 1.154 ±0.000 1.153 -0.001 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.917 -0.000 1 2
CH2NN diazomethane rHC 1.075   1.075 0.000 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.596 0.000 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
OCSe Carbonyl selenide rC=O 1.159   1.159 0.000 1 2
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
HO2 Hydroperoxy radical rOH 0.971   0.971 0.001 1 3
BH3 boron trihydride rBH 1.190   1.191 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
NH+ imidogen cation rHN 1.070 ±0.001 1.071 0.001 1 2
HD Deuterium hydride rDH 0.741   0.743 0.001 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.776 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.959 0.002 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.747 0.002 1 2
DO Hydroxyl-d rDO 0.970   0.971 0.002 1 2
OH Hydroxyl radical rOH 0.970   0.971 0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
N3 azide radical rNN 1.181   1.183 0.002 1 2
HOBr Hypobromous acid rBrO 1.834   1.836 0.002 2 3
FO Oxygen monofluoride rFO 1.354   1.356 0.002 1 2
CH2NN diazomethane rC=N 1.300   1.302 0.002 1 2
CN Cyano radical rC#N 1.172   1.174 0.003 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.277 0.003 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.277 0.003 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.739 0.003 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.317 0.003 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.483 0.003 1 2
BH Boron monohydride rBH 1.232   1.235 0.003 1 2
NH Imidogen rNH 1.036   1.039 0.003 1 2
CH Methylidyne rCH 1.120   1.123 0.003 1 2
NF nitrogen fluoride rNF 1.317   1.320 0.003 1 2
NO+ nitric oxide cation rN=O 1.066   1.069 0.003 1 2
OH- hydroxide anion rOH 0.964   0.968 0.004 1 2
CH2NN diazomethane rN=N 1.139   1.143 0.004 2 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.611 0.004 1 2
F2 Fluorine diatomic rFF 1.412   1.416 0.004 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.119 0.004 1 2
HOBr Hypobromous acid rOH 0.961   0.965 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
O2+ diatomic oxygen cation rOO 1.116   1.121 0.004 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.206 0.004 2 4
F2O Difluorine monoxide rFO 1.405   1.410 0.005 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.272 0.005 1 2
O2 Oxygen diatomic rO=O 1.208   1.212 0.005 1 2
CCl2O Phosgene rC=O 1.177   1.182 0.005 1 2
ClCN chlorocyanogen rC#N 1.161   1.166 0.005 2 3
SH Mercapto radical rSH 1.341   1.346 0.005 1 2
DS Mercapto-d rSD 1.341   1.346 0.005 1 2
HO2 Hydroperoxy radical rOO 1.331   1.336 0.005 1 2
BF3 Borane, trifluoro- rBF 1.307   1.313 0.006 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.230 0.006 1 2
N2 Nitrogen diatomic rN#N 1.098   1.104 0.006 1 2
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.092 0.006 3 5
N2O3 Dinitrogen trioxide rN=O 1.142   1.148 0.006 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.183 0.006 1 2
PH phosphorus monohydride rPH 1.422   1.429 0.007 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.766 0.007 1 2
As4 Arsenic tetramer rAsAs 2.435   2.442 0.007 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.511 0.007 1 2
LiOH lithium hydroxide rLiO 1.582   1.588 0.007 1 2
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
BeH beryllium monohydride rBeH 1.343   1.350 0.007 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.136 0.008 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.538 0.008 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.334 0.008 1 2
C2 Carbon diatomic rC=C 1.243   1.251 0.008 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.451 0.008 1 2
SiH Silylidyne rSiH 1.520   1.529 0.008 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.718 0.009 1 3
AlH aluminum monohydride rAlH 1.648   1.657 0.009 1 2
C3H6 Cyclopropane rCC 1.501   1.510 0.009 1 2
BO boron monoxide rB=O 1.205   1.213 0.009 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.087 0.009 1 2
BN boron nitride rB=N 1.325   1.334 0.009 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.729 0.010 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.424 0.010 1 2
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
BeF Beryllium monofluoride rBeF 1.361   1.371 0.010 1 2
B2 Boron diatomic rBB 1.590   1.600 0.010 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.174 0.010 1 2
MgO magnesium oxide rMgO 1.749   1.760 0.011 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.508 0.011 1 2
H2CS Thioformaldehyde rC=S 1.611   1.622 0.011 1 2
PS phosphorus sulfide rP=S 1.900   1.912 0.012 1 2
MgOH magnesium hydroxide rOH 0.940   0.952 0.012 1 3
BrO Bromine monoxide rOBr 1.718   1.730 0.012 1 2
P2+ phosphorus dimer cation rPP 1.986   1.998 0.012 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.598 0.012 1 3
SF Monosulfur monofluoride rSF 1.599   1.612 0.012 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.453 0.013 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.050 0.013 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.608 0.013 1 2
BeO beryllium oxide rBe=O 1.331   1.344 0.013 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.690 0.014 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.615 0.014 1 2
As2 Arsenic diatomic rAs#As 2.103   2.116 0.014 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.180 0.014 1 2
BS boron sulfide rBS 1.609   1.623 0.014 1 2
LiO lithium oxide rLiO 1.688   1.703 0.015 1 2
C3H3NO Oxazole rCO 1.357   1.373 0.015 1 5
CS carbon monosulfide rC#S 1.535   1.550 0.015 1 2
CCl2O Phosgene rCCl 1.737   1.752 0.015 2 3
ClCN chlorocyanogen rCCl 1.629   1.644 0.015 1 2
SiF silicon monofluoride rSiF 1.604   1.620 0.016 1 2
BeCl beryllium chloride rBeCl 1.797   1.813 0.016 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.657 0.016 1 3
PN Phosphorus mononitride rP#N 1.491   1.507 0.016 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.645 0.017 1 2
C3H5 Allyl radical rCH 1.069   1.086 0.017 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.527 0.017 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.275 0.017 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.792 0.017 1 2
CCl carbon monochloride rCCl 1.649   1.666 0.017 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.608 0.018 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.518 0.018 1 2
C2H Ethynyl radical rCH 1.047   1.065 0.018 1 3
HOCl hypochlorous acid rClO 1.691   1.709 0.018 1 3
CCl2 dichloromethylene rCCl 1.711   1.730 0.019 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.671 0.019 1 2
SO Sulfur monoxide rS=O 1.481   1.501 0.019 1 2
BeS beryllium sulfide rBe=S 1.742   1.761 0.020 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.444 0.020 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.584 0.020 1 2
SSO Disulfur monoxide rS=O 1.456   1.477 0.020 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.433 0.021 1 2
PO- phosphorus monoxide anion rOP 1.540   1.561 0.021 1 2
Br2 Bromine diatomic rBrBr 2.281   2.302 0.021 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.042 0.021 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.054 0.021 1 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.677 0.022 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.287 0.022 1 2
P2 Phosphorus diatomic rP#P 1.893   1.916 0.022 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.159 0.022 1 2
AlC Aluminum carbide rC=Al 1.955   1.978 0.023 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.194 0.023 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.154 0.023 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.953 0.024 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.849 0.024 1 2
AlO Aluminum monoxide rAlO 1.618   1.642 0.024 1 2
AlN Aluminum nitride rN#Al 1.786   1.811 0.024 1 2
AlS Aluminum sulfide rAlS 2.029   2.055 0.026 1 2
MgS magnesium sulfide rMgS 2.143   2.169 0.026 1 2
S2 Sulfur diatomic rS=S 1.889   1.916 0.026 1 2
Li2 Lithium diatomic rLiLi 2.673   2.700 0.027 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.919 0.027 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.433 0.029 1 4
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.640 0.029 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.018 0.030 1 2
SCl sulfur monochloride rSCl 1.975   2.005 0.030 1 2
SSO Disulfur monoxide rS=S 1.884   1.916 0.032 2 3
MgOH magnesium hydroxide rMgO 1.767   1.799 0.032 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.923 0.037 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.649 0.037 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.405 0.044 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.548 0.046 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.053 0.051 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.979 0.053 1 2
NaLi lithium sodium rLiNa 2.889   2.951 0.062 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.281 0.241 1 3
C3H3NO Oxazole rCH 1.075   1.399 0.324 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.411 0.324 1 2
196 molecules.