National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2=FULL/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaH sodium hydride rNaH 1.887 ±0.000 1.767 -0.120 1 2
Na2 Sodium diatomic rNaNa 3.079   2.965 -0.114 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.986 -0.092 1 2
CP Carbon monophosphide rC#P 1.562   1.502 -0.060 1 2
SiN Silicon nitride rSiN 1.575   1.521 -0.054 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.721 -0.054 1 2
NaLi lithium sodium rLiNa 2.889   2.837 -0.052 1 2
CN Cyano radical rC#N 1.172   1.121 -0.050 1 2
SiC silicon monocarbide rCSi 1.722   1.673 -0.049 1 2
C2H Ethynyl radical rC#C 1.217   1.168 -0.048 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.488 -0.046 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.552 -0.044 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.476 -0.035 1 2
AlO Aluminum monoxide rAlO 1.618   1.584 -0.034 1 2
AlH aluminum monohydride rAlH 1.648   1.616 -0.032 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.445 -0.030 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.453 -0.027 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.088 -0.027 1 2
As4 Arsenic tetramer rAsAs 2.435   2.408 -0.027 1 2
AlS Aluminum sulfide rAlS 2.029   2.002 -0.027 1 2
HO2 Hydroperoxy radical rOO 1.331   1.305 -0.025 1 2
Br2 Bromine diatomic rBrBr 2.281   2.257 -0.024 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.628 -0.024 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.510 -0.020 1 2
AlC Aluminum carbide rC=Al 1.955   1.935 -0.020 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.110 -0.020 1 2
H2Se Hydrogen selenide rSeH 1.460   1.440 -0.020 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.135 -0.019 1 2
HOBr Hypobromous acid rBrO 1.834   1.816 -0.018 2 3
HS+ sulfur monohydride cation rSH 1.374   1.357 -0.017 1 2
SiH Silylidyne rSiH 1.520   1.503 -0.017 1 2
BN boron nitride rB=N 1.325   1.308 -0.017 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.464 -0.016 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.455 -0.016 1 2
CH2 Methylene rCH 1.085   1.070 -0.015 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.489 -0.015 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.121 -0.015 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.705 -0.015 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.760 -0.014 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.400 -0.014 1 2
N3 azide radical rNN 1.181   1.167 -0.014 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.581 -0.014 1 2
CCl carbon monochloride rCCl 1.649   1.635 -0.014 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.278 -0.014 1 2
MgO magnesium oxide rMgO 1.749   1.736 -0.013 1 2
MgH magnesium monohydride rMgH 1.730   1.717 -0.013 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.078 -0.012 1 3
CaH Calcium monohydride rCaH 2.003 ±0.000 1.991 -0.012 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.448 -0.012 1 2
CH Methylidyne rCH 1.120   1.108 -0.011 1 2
BH Boron monohydride rBH 1.232   1.221 -0.011 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.290 -0.011 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.007 -0.011 2 6
NH4+ ammonium cation rHN 1.029 ±0.000 1.018 -0.011 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.080 -0.010 1 4
PH phosphorus monohydride rPH 1.422   1.412 -0.010 1 2
BeH beryllium monohydride rBeH 1.343   1.333 -0.010 1 2
CF Fluoromethylidyne rCF 1.276   1.266 -0.010 1 2
NH Imidogen rNH 1.036   1.027 -0.009 1 2
NF nitrogen fluoride rNF 1.317   1.308 -0.009 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.072 -0.009 1 2
C3H8 Propane rCH 1.096   1.087 -0.009 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.489 -0.008 1 2
BH3 boron trihydride rBH 1.190   1.182 -0.008 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.658 -0.007 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.159 -0.007 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.752 -0.007 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.604 -0.007 1 2
BS boron sulfide rBS 1.609   1.603 -0.006 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.261 -0.006 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.982 -0.006 1 2
HS- mercapto anion rSH 1.343   1.337 -0.006 1 2
HS Mercapto radical rSH 1.341   1.335 -0.006 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
CH4 Methane rCH 1.087 ±0.001 1.082 -0.005 1 2
DO Hydroxyl-d rDO 0.970   0.964 -0.005 1 2
H2 Hydrogen diatomic rHH 0.741   0.736 -0.005 1 2
OH Hydroxyl radical rOH 0.970   0.964 -0.005 1 2
H2CS Thioformaldehyde rC=S 1.611   1.606 -0.005 1 2
SCl sulfur monochloride rSCl 1.975   1.971 -0.005 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.008 -0.005 1 2
MgS magnesium sulfide rMgS 2.143   2.138 -0.005 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.732 -0.004 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.322 -0.004 1 2
C2H2 Acetylene rCH 1.063   1.059 -0.004 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.311 -0.004 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.271 -0.004 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.271 -0.004 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.636 -0.003 1 2
B2 Boron diatomic rBB 1.590   1.587 -0.003 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.649 -0.003 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.090 -0.003 1 3
OH- hydroxide anion rOH 0.964   0.961 -0.003 1 2
HO2 Hydroperoxy radical rOH 0.971   0.969 -0.002 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.168 -0.002 1 2
C2H3 vinyl rCH 1.085   1.083 -0.002 2 4
H2O Water rOH 0.958 ±0.000 0.956 -0.002 1 2
BeCl beryllium monochloride rBeCl 1.797   1.796 -0.002 1 2
LiO lithium oxide rLiO 1.688   1.687 -0.001 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.627 -0.001 1 2
Si2 Silicon diatomic rSiSi 2.246   2.245 -0.001 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.916 -0.001 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.084 -0.001 1 5
Li2 Lithium diatomic rLiLi 2.673   2.672 -0.001 1 2
PCl phosphorus chloride rPCl 2.018   2.017 -0.001 1 2
AlN Aluminum nitride rN#Al 1.786   1.785 -0.001 1 2
MgCl magnesium monochloride rMgCl 2.199   2.198 -0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.916 -0.001 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.086 -0.000 1 4
CS carbon monosulfide rC#S 1.535   1.534 -0.000 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.033 -0.000 1 4
SF Monosulfur monofluoride rSF 1.599   1.599 -0.000 1 2
BO boron monoxide rB=O 1.205   1.205 0.000 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.062 0.001 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.927 0.001 1 2
BF3 Borane, trifluoro- rBF 1.307   1.309 0.002 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.260 0.002 1 2
BeS beryllium sulfide rBe=S 1.742   1.744 0.002 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.657 0.003 1 2
HOBr Hypobromous acid rOH 0.961   0.964 0.003 1 2
SiF silicon monofluoride rSiF 1.604   1.608 0.003 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.024 0.003 1 2
PF phosphorus monofluoride rFP 1.593   1.596 0.003 1 2
BeF Beryllium monofluoride rBeF 1.361   1.364 0.003 1 2
C2H2 Acetylene rC#C 1.203   1.206 0.003 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.567 0.003 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.062 0.004 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.132 0.004 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.507 0.005 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.935 0.005 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.183 0.006 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.094 0.006 2 7
S2 Sulfur diatomic rS=S 1.889   1.896 0.007 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.597 0.007 1 2
PO- phosphorus monoxide anion rOP 1.540   1.547 0.007 1 2
SO Sulfur monoxide rS=O 1.481   1.489 0.008 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.509 0.008 1 2
O2 Oxygen diatomic rO=O 1.208   1.216 0.009 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.506 0.009 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.471 0.009 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.603 0.009 1 2
C2 Carbon diatomic rC=C 1.243   1.252 0.010 1 2
BeO beryllium oxide rBe=O 1.331   1.341 0.010 1 2
N2 Nitrogen diatomic rN#N 1.098   1.108 0.010 1 2
NO+ nitric oxide cation rN=O 1.066   1.076 0.011 1 2
C3H5 Allyl radical rCH 1.069   1.080 0.011 1 2
MgF Magnesium monofluoride rMgF 1.750   1.761 0.011 1 2
C2H Ethynyl radical rCH 1.047   1.058 0.011 1 3
CFCl chlorofluoromethylene rCCl 1.714   1.726 0.012 1 3
PO Phosphorus monoxide rP=O 1.476   1.488 0.012 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.523 0.013 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.842 0.017 1 2
P2 Phosphorus diatomic rP#P 1.893   1.914 0.021 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.462 0.022 1 2
PN Phosphorus mononitride rP#N 1.491   1.515 0.024 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.449 0.025 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.386 0.025 1 2
PS phosphorus sulfide rP=S 1.900   1.929 0.029 1 2
O2+ diatomic oxygen cation rOO 1.116   1.146 0.029 1 2
FO Oxygen monofluoride rFO 1.354   1.499 0.145 1 2
161 molecules.