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 CCD/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.004 -0.073 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.355 -0.069 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.409 -0.058 1 2
CN Cyano radical rC#N 1.172   1.130 -0.041 1 2
C2H Ethynyl radical rC#C 1.217   1.178 -0.039 1 2
F2 Fluorine diatomic rFF 1.412   1.386 -0.026 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.191 -0.026 2 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.091 -0.024 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.088 -0.023 3 4
C9H8 Indene rCC 1.415 ±0.170 1.394 -0.021 1 2
FO Oxygen monofluoride rFO 1.354   1.334 -0.020 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.133 -0.020 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.081 -0.018 1 6
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.696 -0.017 1 4
HO2 Hydroperoxy radical rOO 1.331   1.314 -0.017 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.381 -0.017 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.519 -0.016 1 2
HOBr Hypobromous acid rBrO 1.834   1.819 -0.015 2 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.204 -0.015 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.626 -0.015 1 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.460 -0.015 1 2
BN boron nitride rB=N 1.325   1.310 -0.015 1 2
SiC silicon monocarbide rC-Si 1.722   1.708 -0.014 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.278 -0.014 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.332 -0.013 2 3
HClO4 perchloric acid rHO 0.980   0.967 -0.013 3 6
CH2NN diazomethane rN=N 1.139   1.127 -0.012 2 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.190 -0.012 2 4
O2 Oxygen diatomic rO=O 1.208   1.195 -0.012 1 2
O2+ diatomic oxygen cation rOO 1.116   1.105 -0.011 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.470 -0.010 1 2
As2 Arsenic diatomic rAs#As 2.103   2.093 -0.010 1 2
HS+ sulfur monohydride cation rHS 1.374   1.365 -0.009 1 2
As4 Arsenic tetramer rAsAs 2.435   2.426 -0.009 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.081 -0.009 1 3
CH2 Methylene rCH 1.085   1.076 -0.009 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.463 -0.008 1 2
BeO beryllium oxide rBe=O 1.331   1.323 -0.008 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.010 -0.008 2 6
CF Fluoromethylidyne rCF 1.276   1.269 -0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
CH3NC methyl isocyanide rCH 1.094   1.087 -0.007 1 4
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.407 -0.007 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.596 -0.007 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.173 -0.007 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.434 -0.006 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.730 -0.006 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.437 -0.006 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.540 -0.006 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.686 -0.006 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.080 -0.006 3 7
GeF Germanium monofluoride rF-Ge 1.745   1.740 -0.005 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.090 -0.005 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.641 -0.005 1 2
GeH germylidene rHGe 1.588   1.583 -0.005 1 2
HO2 Hydroperoxy radical rOH 0.971   0.966 -0.004 1 3
HNCO Isocyanic acid rC=O 1.164   1.160 -0.004 3 4
AsH3 Arsine rHAs 1.511 ±0.000 1.507 -0.004 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.422 -0.004 1 2
C4H8 cyclobutane rCH 1.093   1.090 -0.004 1 5
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.582 -0.004 1 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.105 -0.003 1 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.914 -0.003 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.174 -0.003 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.771 -0.003 1 2
C4H8 cyclobutane rCH 1.091   1.088 -0.003 1 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 8
N2 Nitrogen diatomic rN#N 1.098   1.095 -0.003 1 2
H2CS Thioformaldehyde rC=S 1.611   1.608 -0.003 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.081 -0.003 2 6
CH2NN diazomethane rHC 1.075   1.073 -0.002 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.126 -0.002 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.914 -0.002 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.594 -0.002 1 3
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
CS carbon monosulfide rC#S 1.535   1.533 -0.002 1 2
DO Hydroxyl-d rDO 0.970   0.968 -0.002 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.190 -0.002 2 4
OH Hydroxyl radical rOH 0.970   0.968 -0.002 1 2
CHONH2 formamide rNH 1.001   0.999 -0.002 3 6
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.664 -0.002 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.140 -0.002 1 3
C2H5F fluoroethane rCH 1.090 ±0.007 1.089 -0.001 2 7
C2H2 Acetylene rC#C 1.203   1.201 -0.001 1 2
CH2NN diazomethane rC=N 1.300   1.299 -0.001 1 2
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
NH Imidogen rNH 1.036   1.035 -0.001 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.090 -0.001 2 6
OH- hydroxide anion rOH 0.964   0.963 -0.001 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.266 -0.000 1 2
HOBr Hypobromous acid rOH 0.961   0.961 -0.000 1 2
BH3 boron trihydride rBH 1.190   1.190 -0.000 1 2
CH Methylidyne rCH 1.120   1.120 -0.000 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.062 0.000 4 5
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.000 1 2
SF Monosulfur monofluoride rSF 1.599   1.600 0.000 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.166 0.000 2 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.275 0.000 1 2
CH4 Methane rCH 1.087 ±0.001 1.087 0.000 1 2
D2 Deuterium diatomic rDD 0.742   0.742 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.001 1 2
HD Deuterium hydride rDH 0.741   0.742 0.001 1 2
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
C2 Carbon diatomic rC=C 1.243   1.243 0.001 1 2
CHONH2 formamide rNH 1.001   1.002 0.001 3 5
BH Boron monohydride rBH 1.232   1.234 0.001 1 2
PO Phosphorus monoxide rP=O 1.476   1.477 0.001 1 2
BF3 Borane, trifluoro- rBF 1.307   1.308 0.001 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.481 0.001 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.477 0.002 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.095 0.002 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.541 0.002 1 5
HS Mercapto radical rSH 1.341   1.343 0.002 1 2
P2 Phosphorus diatomic rP#P 1.893   1.896 0.002 1 2
DS Mercapto-d rSD 1.341   1.343 0.003 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.548 0.003 1 4
SO Sulfur monoxide rS=O 1.481   1.484 0.003 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.828 0.003 1 2
PH phosphorus monohydride rPH 1.422   1.426 0.003 1 2
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.090 0.004 3 5
SiH+ silicon monohydride cation rHSi 1.504   1.508 0.004 1 2
PO- phosphorus monoxide anion rOP 1.540   1.545 0.005 1 2
Si2 Silicon diatomic rSiSi 2.246   2.251 0.005 1 2
BeH beryllium monohydride rBeH 1.343   1.348 0.005 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.510 0.005 1 2
SiH Silylidyne rSiH 1.520   1.526 0.005 1 2
C3H3NO Oxazole rCO 1.357   1.363 0.006 1 5
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.536 0.006 1 2
NH2CONH2 Urea rNH 0.998   1.004 0.006 4 8
AlH aluminum monohydride rAlH 1.648   1.654 0.006 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.333 0.007 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.504 0.007 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.507 0.007 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.171 0.008 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.478 0.008 1 2
LiO lithium oxide rLiO 1.688   1.697 0.008 1 2
SiF silicon monofluoride rSiF 1.604   1.613 0.008 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.421 0.009 1 2
BrO Bromine monoxide rOBr 1.718   1.727 0.009 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.902 0.011 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.415 0.011 1 4
ScH Scandium monohydride rHSc 1.775 ±0.000 1.787 0.012 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.602 0.012 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.607 0.012 1 2
B2 Boron diatomic rBB 1.590   1.604 0.014 1 2
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
C2H Ethynyl radical rCH 1.047   1.061 0.014 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.580 0.016 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.668 0.016 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.051 0.018 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.040 0.019 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.007 0.019 1 2
MgO magnesium oxide rMgO 1.749   1.770 0.021 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.152 0.022 1 2
SCl sulfur monochloride rSCl 1.975   1.998 0.023 1 2
PS phosphorus sulfide rP=S 1.900   1.926 0.026 1 2
AlC Aluminum carbide rC=Al 1.955   1.983 0.028 1 2
Li2 Lithium diatomic rLiLi 2.673   2.703 0.030 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.298 0.033 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.920 0.034 1 2
AlN Aluminum nitride rN#Al 1.786   1.823 0.036 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.403 0.042 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.546 0.044 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.974 0.048 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.051 0.049 1 2
NaLi lithium sodium rLiNa 2.889   2.952 0.063 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.279 0.239 1 3
C3H3NO Oxazole rCH 1.075   1.390 0.315 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.404 0.317 1 2
171 molecules.