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 HF/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.349 -0.118 1 2
Si2 Silicon diatomic rSiSi 2.246   2.143 -0.103 1 2
LiO lithium oxide rLiO 1.688   1.614 -0.074 1 2
F2 Fluorine diatomic rFF 1.412   1.347 -0.065 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.181 -0.065 1 2
As2 Arsenic diatomic rAs#As 2.103   2.055 -0.048 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.597 -0.044 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.396 -0.044 1 2
O2+ diatomic oxygen cation rOO 1.116   1.075 -0.041 1 2
O2 Oxygen diatomic rO=O 1.208   1.169 -0.038 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.788 -0.037 1 2
PN Phosphorus mononitride rP#N 1.491   1.455 -0.036 1 2
LiOH lithium hydroxide rOH 0.969   0.935 -0.035 1 3
P2 Phosphorus diatomic rP#P 1.893   1.859 -0.034 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.679 -0.034 1 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.334 -0.034 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.316 -0.034 3 5
SO+ sulfur monoxide cation rO=S 1.424   1.391 -0.033 1 2
BN boron nitride rB=N 1.325   1.293 -0.032 1 2
BeO beryllium oxide rBe=O 1.331   1.300 -0.031 1 2
OCSe Carbonyl selenide rC=O 1.159   1.128 -0.031 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.645 -0.031 1 2
As4 Arsenic tetramer rAsAs 2.435   2.404 -0.031 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.573 -0.030 1 3
HS+ sulfur monohydride cation rHS 1.374   1.345 -0.030 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.081 -0.030 3 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.505 -0.029 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.745 -0.029 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.468 -0.029 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.447 -0.028 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.088 -0.027 2 6
NO Nitric oxide rN=O 1.154 ±0.000 1.127 -0.027 1 2
ClCN chlorocyanogen rC#N 1.161   1.134 -0.026 2 3
C9H8 Indene rCC 1.415 ±0.170 1.389 -0.026 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.078 -0.026 1 7
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.140 -0.026 1 2
FO Oxygen monofluoride rFO 1.354   1.329 -0.026 1 2
NO+ nitric oxide cation rN=O 1.066   1.040 -0.025 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.667 -0.025 1 2
HClO4 perchloric acid rHO 0.980   0.955 -0.025 3 6
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.269 -0.023 1 2
HO2 Hydroperoxy radical rOH 0.971   0.948 -0.023 1 3
C5H8 Ethenylcyclopropane rCH 1.099   1.077 -0.022 1 6
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.737 -0.022 1 2
PO Phosphorus monoxide rP=O 1.476   1.456 -0.020 1 2
N2 Nitrogen diatomic rN#N 1.098   1.078 -0.019 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.492 -0.018 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.097 -0.018 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.298 -0.018 1 3
CS carbon monosulfide rC#S 1.535   1.518 -0.017 1 2
BO boron monoxide rB=O 1.205   1.187 -0.017 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.163 -0.017 1 3
OH- hydroxide anion rOH 0.964   0.947 -0.017 1 2
HO2 Hydroperoxy radical rOO 1.331   1.314 -0.016 1 2
SO Sulfur monoxide rS=O 1.481   1.465 -0.016 1 2
C8H8 cubane rCH 1.097   1.081 -0.016 1 9
CN- cyanide anion rC#N 1.177 ±0.004 1.162 -0.015 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.902 -0.015 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.876 -0.015 1 2
PO- phosphorus monoxide anion rOP 1.540   1.525 -0.015 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.113 -0.015 1 2
DO Hydroxyl-d rDO 0.970   0.955 -0.015 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.902 -0.015 1 2
OH Hydroxyl radical rOH 0.970   0.955 -0.015 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.614 -0.015 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.210 -0.014 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.073 -0.014 1 7
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.928 -0.014 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.178 -0.014 2 4
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.152 -0.014 2 3
C2H2 Acetylene rC#C 1.203   1.189 -0.014 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.401 -0.013 1 2
NH Imidogen rNH 1.036   1.023 -0.013 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.069 -0.013 2 8
CH Methylidyne rCH 1.120   1.107 -0.013 1 2
CH3NC methyl isocyanide rCH 1.094   1.081 -0.013 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.085 -0.012 5 6
AsH3 Arsine rHAs 1.511 ±0.000 1.499 -0.012 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.917 -0.012 1 2
C6H5OH phenol rCO 1.364   1.353 -0.011 1 7
C6H5OH phenol rC:C 1.398   1.387 -0.011 1 2
BH Boron monohydride rBH 1.232   1.221 -0.011 1 2
NF nitrogen fluoride rNF 1.317   1.306 -0.011 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.453 -0.011 1 2
CN Cyano radical rC#N 1.172   1.161 -0.010 1 2
PH phosphorus monohydride rPH 1.422   1.412 -0.010 1 2
S2 Sulfur diatomic rS=S 1.889   1.879 -0.010 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.327 -0.010 3 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.536 -0.010 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.494 -0.010 1 2
HS Mercapto radical rSH 1.341   1.331 -0.010 1 2
DS Mercapto-d rSD 1.341   1.331 -0.009 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.576 -0.009 1 3
C4H4N2 1,3-Diazine rC:N 1.328   1.319 -0.009 2 6
GeH germylidene rHGe 1.588   1.579 -0.009 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.587 -0.009 1 3
D2 Deuterium diatomic rDD 0.742   0.733 -0.009 1 2
H2 Hydrogen diatomic rHH 0.741   0.733 -0.009 1 2
HD Deuterium hydride rDH 0.741   0.733 -0.009 1 2
BeS beryllium sulfide rBe=S 1.742   1.733 -0.009 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.680 -0.009 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.266 -0.008 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.266 -0.008 1 2
C4H8 cyclobutane rCH 1.093   1.086 -0.008 1 5
CF Fluoromethylidyne rCF 1.276   1.268 -0.008 1 2
SiH3Cl chlorosilane rSiH 1.475   1.467 -0.008 1 3
C4H4N2 1,3-Diazine rCH 1.079   1.071 -0.008 3 9
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.407 -0.007 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.085 -0.007 1 3
C6H5OH phenol rCH 1.082   1.075 -0.007 4 11
SiH3F monofluorosilane rSiH 1.476   1.469 -0.007 1 3
C6H5OH phenol rCH 1.084   1.077 -0.007 2 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.083 -0.007 9 11
MgOH magnesium hydroxide rOH 0.940   0.933 -0.007 1 3
C4H8 cyclobutane rCH 1.091   1.085 -0.006 1 6
C3O2 Carbon suboxide rC=O 1.146   1.140 -0.006 2 4
C2H2 Acetylene rCH 1.063   1.057 -0.006 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.083 -0.006 9 10
CH3Br methyl bromide rCH 1.082 ±0.001 1.077 -0.005 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.534 -0.005 1 5
BF Boron monofluoride rBF 1.267 ±0.000 1.262 -0.005 1 2
BF3 Borane, trifluoro- rBF 1.307   1.302 -0.005 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.732 -0.004 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.476 -0.004 1 2
BS boron sulfide rBS 1.609   1.605 -0.004 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.705 -0.004 1 3
SiH Silylidyne rSiH 1.520   1.516 -0.004 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.058 -0.004 4 5
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.423 -0.003 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.409 -0.003 1 2
CH4 Methane rCH 1.087 ±0.001 1.084 -0.003 1 2
C3H3NO Oxazole rCO 1.357   1.355 -0.003 1 5
AlS Aluminum sulfide rAlS 2.029   2.026 -0.003 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.083 -0.003 3 5
BH3 boron trihydride rBH 1.190   1.188 -0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.086 -0.001 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.529 -0.001 1 2
C2H Ethynyl radical rC#C 1.217   1.216 -0.000 1 2
C6H5OH phenol rCH 1.076   1.076 -0.000 3 10
MgO magnesium oxide rMgO 1.749   1.750 0.001 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.778 0.002 1 2
SF Monosulfur monofluoride rSF 1.599   1.602 0.003 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.929 0.003 1 2
AlH aluminum monohydride rAlH 1.648   1.651 0.003 1 2
BeH beryllium monohydride rBeH 1.343   1.345 0.003 1 2
C2 Carbon diatomic rC=C 1.243   1.246 0.003 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.723 0.003 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.809 0.005 8 9
Cl2 Chlorine diatomic rClCl 1.988   1.993 0.005 1 2
Br2 Bromine diatomic rBrBr 2.281   2.286 0.005 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.142 0.006 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.751 0.006 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.936 0.006 2 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.560 0.006 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.672 0.007 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.781 0.007 1 2
C10H8 naphthalene rC:C 1.410   1.418 0.008 2 3
C5H8 Ethenylcyclopropane rCC 1.475   1.483 0.008 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.660 0.008 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.334 0.008 1 2
MgS magnesium sulfide rMgS 2.143   2.151 0.008 1 2
C3H5 Allyl radical rCH 1.069   1.078 0.009 1 2
SiH3F monofluorosilane rSiF 1.595   1.605 0.010 1 2
MgF Magnesium monofluoride rMgF 1.750   1.760 0.010 1 2
ClCN chlorocyanogen rCCl 1.629   1.639 0.010 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.575 0.011 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.511 0.011 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.946 0.012 1 2
C2H Ethynyl radical rCH 1.047   1.058 0.012 1 3
BeF Beryllium monofluoride rBeF 1.361   1.373 0.012 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.602 0.012 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.416 0.012 1 4
PF phosphorus monofluoride rFP 1.593   1.605 0.012 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.667 0.013 1 2
SiF silicon monofluoride rSiF 1.604   1.617 0.013 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.817 0.013 5 8
MgH magnesium monohydride rMgH 1.730   1.744 0.014 1 2
SiN Silicon nitride rSiN 1.575   1.589 0.014 1 2
MgOH magnesium hydroxide rMgO 1.767   1.782 0.015 1 2
LiOH lithium hydroxide rLiO 1.582   1.599 0.017 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.892 0.017 1 2
BeCl beryllium monochloride rBeCl 1.797   1.815 0.018 1 2
C3O2 Carbon suboxide rC=C 1.251   1.269 0.018 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.038 0.018 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.070 0.019 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.619 0.023 1 2
AlC Aluminum carbide rC=Al 1.955   1.980 0.025 1 2
CCl carbon monochloride rCCl 1.649   1.675 0.026 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.913 0.026 1 2
SCl sulfur monochloride rSCl 1.975   2.003 0.028 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.525 0.028 1 2
PCl phosphorus chloride rPCl 2.018   2.046 0.029 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.193 0.029 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.090 0.029 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.161 0.031 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.535 0.033 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.629 0.034 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.648 0.036 1 3
MgCl magnesium monochloride rMgCl 2.199   2.238 0.039 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.213 0.043 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.066 0.045 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.406 0.045 1 2
B2 Boron diatomic rBB 1.590   1.637 0.047 1 2
SiC silicon monocarbide rC-Si 1.722   1.770 0.049 1 2
BrO Bromine monoxide rOBr 1.718   1.769 0.051 1 2
CP Carbon monophosphide rC#P 1.562   1.617 0.054 1 2
AlN Aluminum nitride rN#Al 1.786   1.844 0.057 1 2
PS phosphorus sulfide rP=S 1.900   1.962 0.062 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.140 0.063 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.334 0.069 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.822 0.077 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.320 0.078 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.258 0.086 1 2
AlO Aluminum monoxide rAlO 1.618   1.706 0.088 1 2
CuH Copper monohydride rHCu 1.463   1.560 0.098 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.072 0.105 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.930 0.109 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.122 0.120 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.787 0.121 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.175 0.124 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.101 0.125 1 2
Li2 Lithium diatomic rLiLi 2.673   2.815 0.142 1 2
CaCl calcium monochloride rClCa 2.437   2.589 0.153 1 2
Cu2 Copper dimer rCuCu 2.220   2.428 0.208 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.287 0.247 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.393 0.306 1 2
C3H3NO Oxazole rCH 1.075   1.385 0.309 3 4
227 molecules.