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 MP4/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.006 -0.072 1 2
MgO magnesium oxide rMgO 1.749   1.713 -0.036 1 2
CP Carbon monophosphide rC#P 1.562   1.527 -0.035 1 2
CN Cyano radical rC#N 1.172   1.137 -0.034 1 2
C2H Ethynyl radical rC#C 1.217   1.183 -0.034 1 2
SiN Silicon nitride rSiN 1.575   1.545 -0.030 1 2
SiC silicon monocarbide rC-Si 1.722   1.702 -0.020 1 2
LiOH lithium hydroxide rOH 0.969   0.952 -0.017 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.519 -0.015 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.084 -0.015 1 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.101 -0.014 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.461 -0.014 1 2
BH+ boron monohydride cation rHB 1.215   1.201 -0.013 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.002 -0.013 1 2
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.280 -0.012 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.142 -0.012 1 2
FO Oxygen monofluoride rFO 1.354   1.343 -0.011 1 2
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.471 -0.009 1 2
CH2 Methylene rCH 1.085   1.077 -0.008 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.588 -0.008 1 2
HS+ sulfur monohydride cation rHS 1.374   1.367 -0.007 1 2
CH3CH2OH Ethanol rCH 1.098   1.091 -0.007 1 6
PH+ phosphorus monohydride cation rHP 1.435   1.429 -0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 3
HClO4 perchloric acid rHO 0.980   0.974 -0.006 3 6
GeH germylidene rHGe 1.588   1.583 -0.005 1 2
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.443 -0.005 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
AsH3 Arsine rHAs 1.511 ±0.000 1.507 -0.004 1 2
CH3CH2SH ethanethiol rCH 1.095   1.091 -0.004 1 4
H2Se Hydrogen selenide rHSe 1.460   1.457 -0.003 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.543 -0.003 1 2
HO2 Hydroperoxy radical rOO 1.331   1.328 -0.003 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.078 -0.003 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.412 -0.003 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.469 -0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
C4H8 cyclobutane rCH 1.093   1.092 -0.001 1 5
BN boron nitride rB=N 1.325   1.324 -0.001 1 2
C4H8 cyclobutane rCH 1.091   1.090 -0.001 1 6
P2H4 H2PPH2 rPH 1.417   1.416 -0.001 1 3
CH3CH2SH ethanethiol rCH 1.092   1.092 -0.000 1 5
D2 Deuterium diatomic rDD 0.742   0.741 -0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.741 -0.000 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.217 -0.000 2 5
HD Deuterium hydride rDH 0.741   0.741 -0.000 1 2
CH3CH2SH ethanethiol rCH 1.090   1.090 -0.000 2 7
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.530 0.000 1 2
BH3 boron trihydride rBH 1.190   1.190 0.000 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.070 0.000 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.265 0.000 1 2
C2H2 Acetylene rCH 1.063   1.064 0.000 1 3
AlH+ aluminum monohydride cation rHAl 1.602   1.602 0.001 1 2
DO Hydroxyl-d rDO 0.970   0.970 0.001 1 2
NH Imidogen rNH 1.036   1.037 0.001 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.918 0.001 1 2
OH Hydroxyl radical rOH 0.970   0.971 0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.918 0.001 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.476 0.001 1 2
HO2 Hydroperoxy radical rOH 0.971   0.972 0.001 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.316 0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.481 0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
BH Boron monohydride rBH 1.232   1.234 0.002 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.277 0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.277 0.002 1 2
H2O Water rOH 0.958 ±0.000 0.960 0.002 1 2
P2H4 H2PPH2 rPH 1.414   1.416 0.002 1 4
HS Mercapto radical rSH 1.341   1.344 0.003 1 2
CH3CH2OH Ethanol rCH 1.088   1.092 0.004 1 5
DS Mercapto-d rSD 1.341   1.344 0.004 1 2
BeH beryllium monohydride rBeH 1.343   1.347 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
HOBr Hypobromous acid rBrO 1.834   1.838 0.004 2 3
BrO Bromine monoxide rOBr 1.718   1.722 0.005 1 2
OH- hydroxide anion rOH 0.964   0.969 0.005 1 2
PH phosphorus monohydride rPH 1.422   1.427 0.005 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.779 0.005 1 2
CF Fluoromethylidyne rCF 1.276   1.281 0.005 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.781 0.005 1 2
F2 Fluorine diatomic rFF 1.412   1.417 0.005 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.510 0.006 1 2
NF nitrogen fluoride rNF 1.317   1.323 0.006 1 2
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.816 0.006 1 3
HOBr Hypobromous acid rOH 0.961   0.967 0.006 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.333 0.006 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.752 0.007 1 2
SiH Silylidyne rSiH 1.520   1.527 0.007 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.274 0.007 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.743 0.007 1 2
MgH magnesium monohydride rMgH 1.730   1.737 0.008 1 2
AlH aluminum monohydride rAlH 1.648   1.656 0.008 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.728 0.008 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.717 0.008 1 3
As4 Arsenic tetramer rAsAs 2.435   2.443 0.008 1 2
BF3 Borane, trifluoro- rBF 1.307   1.316 0.009 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.173 0.009 1 2
C3H6 Cyclopropane rCC 1.501   1.510 0.009 1 2
LiOH lithium hydroxide rLiO 1.582   1.591 0.010 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.190 0.010 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.769 0.010 1 2
CH3CH2OH Ethanol rCH 1.086   1.097 0.011 2 8
NH2CONH2 Urea rNH 0.998   1.008 0.011 4 8
C2H2 Acetylene rC#C 1.203   1.213 0.011 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.606 0.011 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.733 0.012 1 2
BS boron sulfide rBS 1.609   1.622 0.012 1 2
F2O Difluorine monoxide rFO 1.405   1.418 0.013 1 2
H2CS Thioformaldehyde rC=S 1.611   1.624 0.013 1 2
BO boron monoxide rB=O 1.205   1.218 0.013 1 2
BeF Beryllium monofluoride rBeF 1.361   1.374 0.013 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.665 0.013 1 2
MgOH magnesium hydroxide rOH 0.940   0.954 0.014 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.206 0.014 2 4
ClCN chlorocyanogen rCCl 1.629   1.643 0.014 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.680 0.015 1 2
CCl carbon monochloride rCCl 1.649   1.664 0.015 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.192 0.015 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.655 0.015 1 2
HNCO Isocyanic acid rC=O 1.164   1.179 0.015 3 4
N2 Nitrogen diatomic rN#N 1.098   1.113 0.016 1 2
BeCl beryllium monochloride rBeCl 1.797   1.813 0.016 1 2
ClCN chlorocyanogen rC#N 1.161   1.176 0.016 2 3
LiO lithium oxide rLiO 1.688   1.704 0.016 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
B2 Boron diatomic rBB 1.590   1.606 0.016 1 2
PF phosphorus monofluoride rFP 1.593   1.609 0.016 1 2
SF Monosulfur monofluoride rSF 1.599   1.616 0.017 1 2
C3H5 Allyl radical rCH 1.069   1.086 0.017 1 2
C3H3NO Oxazole rCO 1.357   1.374 0.017 1 5
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.431 0.017 1 2
OCSe Carbonyl selenide rC=O 1.159   1.176 0.017 1 2
Br2 Bromine diatomic rBrBr 2.281   2.299 0.018 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.146 0.018 1 2
MgCl magnesium monochloride rMgCl 2.199   2.217 0.018 1 2
O2 Oxygen diatomic rO=O 1.208   1.226 0.019 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.185 0.019 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.287 0.019 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.573 0.019 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.221 0.019 2 4
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.648 0.020 1 2
HNO3 Nitric acid rNO 1.406   1.426 0.020 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.156 0.020 1 2
HOCl hypochlorous acid rClO 1.691   1.711 0.020 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.278 0.020 1 2
SiF silicon monofluoride rSiF 1.604   1.625 0.020 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.054 0.021 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.042 0.021 1 2
CCl2 dichloromethylene rCCl 1.711   1.733 0.021 1 2
AlS Aluminum sulfide rAlS 2.029   2.051 0.022 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.084 0.022 1 2
AlO Aluminum monoxide rAlO 1.618   1.640 0.022 1 2
MgF Magnesium monofluoride rMgF 1.750   1.773 0.023 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.613 0.023 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.194 0.023 1 2
NO+ nitric oxide cation rN=O 1.066   1.089 0.023 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.154 0.024 1 2
Si2 Silicon diatomic rSiSi 2.246   2.270 0.024 1 2
PCl phosphorus chloride rPCl 2.018   2.041 0.024 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.588 0.024 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.610 0.025 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.636 0.025 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.717 0.025 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.526 0.025 1 2
MgS magnesium sulfide rMgS 2.143   2.168 0.025 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.681 0.027 1 2
SCl sulfur monochloride rSCl 1.975   2.003 0.028 1 2
SO Sulfur monoxide rS=O 1.481   1.509 0.028 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.016 0.028 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.442 0.029 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.496 0.029 1 2
BeS beryllium sulfide rBe=S 1.742   1.771 0.030 1 2
PO- phosphorus monoxide anion rOP 1.540   1.570 0.030 1 2
O2+ diatomic oxygen cation rOO 1.116   1.147 0.030 1 2
C3O2 Carbon suboxide rC=C 1.251   1.281 0.030 1 2
As2 Arsenic diatomic rAs#As 2.103   2.133 0.030 1 2
AlC Aluminum carbide rC=Al 1.955   1.986 0.031 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.922 0.031 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.961 0.031 1 2
S2 Sulfur diatomic rS=S 1.889   1.921 0.031 1 2
CS carbon monosulfide rC#S 1.535   1.567 0.032 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.529 0.032 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.174 0.032 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.919 0.032 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.674 0.033 1 3
C3O2 Carbon suboxide rC=O 1.146   1.181 0.035 2 4
C2 Carbon diatomic rC=C 1.243   1.277 0.035 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.860 0.035 1 2
P2 Phosphorus diatomic rP#P 1.893   1.929 0.036 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.440 0.036 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.644 0.037 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.751 0.038 1 4
AlN Aluminum nitride rN#Al 1.786   1.824 0.038 1 2
MgOH magnesium hydroxide rMgO 1.767   1.805 0.038 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.552 0.042 1 2
SSO Disulfur monoxide rS=O 1.456   1.499 0.043 1 2
SSO Disulfur monoxide rS=S 1.884   1.928 0.044 2 3
PN Phosphorus mononitride rP#N 1.491   1.535 0.044 1 2
PO Phosphorus monoxide rP=O 1.476   1.520 0.044 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.405 0.044 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.470 0.046 1 2
Li2 Lithium diatomic rLiLi 2.673   2.719 0.046 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.548 0.046 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.050 0.047 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.516 0.049 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.652 0.049 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.490 0.050 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.985 0.059 1 2
BeO beryllium oxide rBe=O 1.331   1.400 0.069 1 2
NaLi lithium sodium rLiNa 2.889   2.958 0.069 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.281 0.241 1 3
C3H3NO Oxazole rCH 1.075   1.397 0.322 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.414 0.327 1 2
218 molecules.