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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 CCD/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Si2 Silicon diatomic rSiSi 2.246   2.190 -0.056 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.430 -0.037 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.526 -0.034 3 5
C6H6 Fulvene rCH 1.130 ±0.030 1.096 -0.034 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.216 -0.030 1 2
CN Cyano radical rC#N 1.172   1.144 -0.028 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.512 -0.024 1 5
C2H Ethynyl radical rC#C 1.217   1.196 -0.021 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.197 -0.020 2 5
CH2O2 Dioxirane rOO 1.516 ±0.003 1.497 -0.018 4 5
C3H8O2 1,3-Propanediol rOH 0.980   0.964 -0.016 6 8
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.099 -0.016 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.138 -0.015 1 2
LiOH lithium hydroxide rOH 0.969   0.955 -0.014 1 3
C7H16 heptane rCH 1.121 ±0.007 1.109 -0.012 1 8
HO2 Hydroperoxy radical rOO 1.331   1.319 -0.012 1 2
FO Oxygen monofluoride rFO 1.354   1.343 -0.011 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.387 -0.011 1 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.360 -0.010 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.211 -0.008 1 4
C9H8 Indene rCC 1.415 ±0.170 1.407 -0.008 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.103 -0.008 3 4
O2 Oxygen diatomic rO=O 1.208   1.202 -0.006 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.196 -0.006 2 4
BN boron nitride rB=N 1.325   1.320 -0.005 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.468 -0.005 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.542 -0.004 1 2
HClO4 perchloric acid rHO 0.980   0.976 -0.004 3 6
O2+ diatomic oxygen cation rOO 1.116   1.112 -0.004 1 2
OCSe Carbonyl selenide rC=O 1.159   1.155 -0.004 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.288 -0.004 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.385 -0.003 1 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.408 -0.003 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.469 -0.002 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.097 -0.002 1 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.478 -0.002 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.473 -0.002 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.543 -0.001 3 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.180 -0.000 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.918 0.000 1 2
C7H16 heptane rCC 1.534   1.535 0.001 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.536 0.001 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.531 0.001 1 3
CH2NN diazomethane rN=N 1.139   1.140 0.001 2 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.918 0.001 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.347 0.002 2 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.318 0.002 1 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.928 0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.538 0.002 1 2
F2O Difluorine monoxide rFO 1.405   1.408 0.003 1 2
C5H8 Cyclopentene rCC 1.518   1.521 0.003 2 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.352 0.003 1 2
CH2NH Methanimine rCH 1.103   1.106 0.003 1 3
HS+ sulfur monohydride cation rHS 1.374   1.378 0.003 1 2
HO2 Hydroperoxy radical rOH 0.971   0.974 0.004 1 3
C8H8 cubane rCH 1.097   1.101 0.004 1 9
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.430 0.004 1 2
B2H6 Diborane rBH 1.200   1.204 0.004 1 5
CH2CO Ketene rC=O 1.162   1.166 0.004 2 3
CH2CHCl Ethene, chloro- rCH 1.090   1.094 0.004 1 4
HNCO Isocyanic acid rC=O 1.164   1.168 0.005 3 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.612 0.005 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.570 0.005 3 4
PO Phosphorus monoxide rP=O 1.476   1.481 0.005 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.024 0.005 2 6
CH3CH2OH Ethanol rCH 1.098   1.104 0.006 1 6
C6H6 Fulvene rC=C 1.355 ±0.004 1.361 0.006 3 5
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.198 0.006 2 4
ScH Scandium monohydride rHSc 1.775 ±0.000 1.782 0.006 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.699 0.007 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.135 0.007 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.521 0.007 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.097 0.007 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.531 0.007 1 3
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
H2Se Hydrogen selenide rHSe 1.460   1.467 0.007 1 2
DO Hydroxyl-d rDO 0.970   0.977 0.007 1 2
SiH3F monofluorosilane rSiH 1.476   1.484 0.007 1 3
CH3CHO Acetaldehyde rCH 1.114   1.121 0.007 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.422 0.007 1 2
OH Hydroxyl radical rOH 0.970   0.977 0.008 1 2
CH3NC methyl isocyanide rCH 1.094   1.102 0.008 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.106 0.008 3 7
N2O3 Dinitrogen trioxide rN=O 1.142   1.150 0.008 1 3
F2 Fluorine diatomic rFF 1.412   1.420 0.008 1 2
CH2CO Ketene rCH 1.083   1.091 0.008 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.099 0.009 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.107 0.009 2 6
SiH3Cl chlorosilane rSiH 1.475   1.484 0.009 1 3
CH2 Methylene rCH 1.085   1.094 0.009 1 2
HOBr Hypobromous acid rOH 0.961   0.970 0.009 1 2
ClCN chlorocyanogen rC#N 1.161   1.170 0.009 2 3
C6H8 1,4-Cyclohexadiene rCH 1.100   1.109 0.009 1 11
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.095 0.009 3 7
CH3CH2SH ethanethiol rCH 1.095   1.104 0.009 1 4
SiH4 Silane rSiH 1.480 ±0.000 1.489 0.009 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.100 0.010 1 2
H2CS Thioformaldehyde rC=S 1.611   1.621 0.010 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.450 0.010 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.561 0.010 3 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.100 0.010 1 4
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.784 0.010 1 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.105 0.010 2 6
P2H4 H2PPH2 rPH 1.417   1.427 0.010 1 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.106 0.011 1 4
CH2NN diazomethane rC=N 1.300   1.311 0.011 1 2
BeO beryllium oxide rBe=O 1.331   1.342 0.011 1 2
GeH germylidene rHGe 1.588   1.599 0.011 1 2
C3H3NO Oxazole rCO 1.357   1.368 0.011 1 5
AsH3 Arsine rHAs 1.511 ±0.000 1.522 0.011 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.945 0.011 1 2
C3H8 Propane rCH 1.096   1.107 0.011 1 4
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.338 0.011 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.101 0.011 2 5
C4H8 cyclobutane rCH 1.093   1.105 0.011 1 5
AlH aluminum monohydride rAlH 1.648   1.659 0.011 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.540 0.012 1 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.111 0.012 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.098 0.012 3 8
C3H6 Cyclopropane rCH 1.083   1.095 0.012 1 4
C4H8 cyclobutane rCH 1.091   1.103 0.012 1 6
CH3CH2SH ethanethiol rCH 1.092   1.104 0.012 1 5
B2H6 Diborane rBH 1.320   1.332 0.012 1 3
C2H5N Aziridine rCH 1.083   1.095 0.012 3 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.237 0.013 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.097 0.013 2 6
CH2NN diazomethane rHC 1.075   1.088 0.013 1 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.121 0.013 1 5
C2H5N Aziridine rCH 1.084   1.097 0.013 3 6
N2 Nitrogen diatomic rN#N 1.098   1.111 0.013 1 2
P2H4 H2PPH2 rPH 1.414   1.427 0.013 1 4
CH2CHF Ethene, fluoro- rCH 1.082   1.095 0.013 1 4
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.288 0.013 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.288 0.013 1 2
BeH beryllium monohydride rBeH 1.343   1.356 0.013 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.103 0.013 2 7
CH3CH2SH ethanethiol rCH 1.090   1.104 0.014 2 7
C6H6 Fulvene rCH 1.080 ±0.005 1.094 0.014 5 11
CN- cyanide anion rC#N 1.177 ±0.004 1.191 0.014 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.105 0.014 2 6
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.939 0.014 1 4
CS carbon monosulfide rC#S 1.535   1.549 0.014 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.490 0.014 5 6
SiH+ silicon monohydride cation rHSi 1.504   1.518 0.014 1 2
C3H4 cyclopropene rCH 1.088   1.102 0.014 1 6
C2H2 Acetylene rCH 1.063   1.077 0.014 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.489 0.014 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.093 0.015 3 9
C2H5F fluoroethane rCC 1.505 ±0.007 1.520 0.015 1 2
C3H6 Cyclopropane rCC 1.501   1.516 0.015 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.105 0.015 1 3
CH4 Methane rCH 1.087 ±0.001 1.102 0.015 1 2
SiC silicon monocarbide rC-Si 1.722   1.737 0.015 1 2
CH3CHO Acetaldehyde rCH 1.086   1.101 0.015 2 5
As2 Arsenic diatomic rAs#As 2.103   2.118 0.015 1 2
HS Mercapto radical rSH 1.341   1.356 0.016 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.102 0.016 2 7
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.790 0.016 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.095 0.016 2 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.078 0.016 4 5
DS Mercapto-d rSD 1.341   1.356 0.016 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.096 0.016 2 6
CH3CHS Thioacetaldehyde rCH 1.089   1.105 0.016 1 4
NH Imidogen rNH 1.036   1.052 0.016 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.182 0.016 2 3
CH3CH2OH Ethanol rCH 1.088   1.104 0.016 1 5
LiOH lithium hydroxide rLiO 1.582   1.598 0.016 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.114 0.016 3 5
C6H6 Fulvene rCC 1.470 ±0.004 1.486 0.016 1 3
SiH Silylidyne rSiH 1.520   1.537 0.017 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.726 0.017 1 3
BF3 Borane, trifluoro- rBF 1.307   1.324 0.017 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.099 0.017 1 3
C3H4 cyclopropene rCH 1.072   1.089 0.017 2 4
CH3CCH propyne rCH 1.060   1.077 0.017 3 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.102 0.017 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.094 0.017 2 5
BeS beryllium sulfide rBe=S 1.742   1.759 0.017 1 2
PN Phosphorus mononitride rP#N 1.491   1.508 0.017 1 2
BH3 boron trihydride rBH 1.190   1.207 0.017 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.183 0.017 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.670 0.018 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.461 0.018 1 2
C2H2 Acetylene rC#C 1.203   1.221 0.018 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.111 0.018 1 3
OH- hydroxide anion rOH 0.964   0.983 0.019 1 2
PH phosphorus monohydride rPH 1.422   1.441 0.019 1 2
D2 Deuterium diatomic rDD 0.742   0.760 0.019 1 2
H2 Hydrogen diatomic rHH 0.741   0.760 0.019 1 2
HD Deuterium hydride rDH 0.741   0.760 0.019 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.512 0.019 2 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.105 0.019 3 5
NH2CONH2 Urea rNH 0.998   1.017 0.019 4 8
CH3NHCH3 Dimethylamine rCH 1.084   1.104 0.020 3 9
C2 Carbon diatomic rC=C 1.243   1.262 0.020 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.782 0.020 1 3
CH Methylidyne rCH 1.120   1.140 0.021 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.491 0.021 1 2
BH Boron monohydride rBH 1.232   1.254 0.021 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.530 0.021 2 3
As4 Arsenic tetramer rAsAs 2.435   2.457 0.022 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.617 0.022 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.742 0.022 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.952 0.022 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.587 0.023 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.290 0.023 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.738 0.025 1 4
CH3CH2OH Ethanol rCH 1.086   1.111 0.025 2 8
P2 Phosphorus diatomic rP#P 1.893   1.918 0.025 1 2
CCl2 dichloromethylene rCCl 1.711   1.737 0.026 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.771 0.026 1 2
ClCN chlorocyanogen rCCl 1.629   1.656 0.027 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.536 0.027 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.451 0.027 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.853 0.028 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.442 0.028 1 2
C3H5 Allyl radical rCH 1.069   1.099 0.030 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.527 0.030 1 2
C2H Ethynyl radical rCH 1.047   1.077 0.030 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.676 0.030 1 2
HOBr Hypobromous acid rBrO 1.834   1.866 0.032 2 3
NaH sodium hydride rNaH 1.887 ±0.000 1.919 0.032 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.445 0.032 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.768 0.032 1 2
LiO lithium oxide rLiO 1.688   1.721 0.033 1 2
SSO Disulfur monoxide rS=O 1.456   1.490 0.033 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.700 0.035 1 2
MgS magnesium sulfide rMgS 2.143   2.177 0.035 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.542 0.035 1 2
SSO Disulfur monoxide rS=S 1.884   1.919 0.035 2 3
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.200 0.036 1 2
SO Sulfur monoxide rS=O 1.481   1.518 0.037 1 2
MgO magnesium oxide rMgO 1.749   1.786 0.037 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.633 0.037 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.303 0.038 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.089 0.038 1 2
HOCl hypochlorous acid rClO 1.691   1.730 0.039 1 3
B2 Boron diatomic rBB 1.590   1.630 0.040 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.681 0.040 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.073 0.040 1 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.401 0.041 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.801 0.042 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.935 0.043 1 2
PO- phosphorus monoxide anion rOP 1.540   1.584 0.044 1 2
PS phosphorus sulfide rP=S 1.900   1.945 0.045 1 2
SF Monosulfur monofluoride rSF 1.599   1.646 0.047 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.451 0.047 1 4
CaH Calcium monohydride rHCa 2.003 ±0.000 2.050 0.048 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.550 0.048 1 2
Br2 Bromine diatomic rBrBr 2.281   2.330 0.049 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.678 0.049 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.594 0.049 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.180 0.050 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.662 0.050 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.186 0.050 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.636 0.050 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.705 0.051 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.591 0.052 1 5
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.582 0.052 1 2
AlC Aluminum carbide rC=Al 1.955   2.007 0.052 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.131 0.054 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.042 0.054 1 2
SiH3F monofluorosilane rSiF 1.595   1.649 0.055 1 2
SCl sulfur monochloride rSCl 1.975   2.031 0.055 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.556 0.056 1 2
Li2 Lithium diatomic rLiLi 2.673   2.729 0.056 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.746 0.057 1 2
SiF silicon monofluoride rSiF 1.604   1.663 0.058 1 2
BrO Bromine monoxide rOBr 1.718   1.776 0.059 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.230 0.059 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.650 0.060 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.081 0.061 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.670 0.067 1 3
AlN Aluminum nitride rN#Al 1.786   1.855 0.069 1 2
NaLi lithium sodium rLiNa 2.889   2.967 0.078 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.311 0.271 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.408 0.321 1 2
C3H3NO Oxazole rCH 1.075   1.398 0.323 3 4
278 molecules.