National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CCSD(T)=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C2H2O2 Ethanedial rCH 1.132   1.098 -0.034 1 3
ScH Scandium monohydride rScH 1.775 ±0.000 1.744 -0.032 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.241 -0.024 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
BeH beryllium monohydride rBeH 1.343   1.321 -0.022 1 2
LiOH lithium hydroxide rOH 0.969   0.948 -0.021 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.514 -0.021 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.100 -0.019 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.457 -0.018 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.513 -0.017 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.016 1 2
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
As4 Arsenic tetramer rAsAs 2.435   2.420 -0.015 1 2
GeH germylidene rGeH 1.588   1.573 -0.015 1 2
CH2NH Methanimine rCH 1.103   1.089 -0.014 1 3
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.583 -0.013 2 5
Li2 Lithium diatomic rLiLi 2.673   2.660 -0.013 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.408 -0.013 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.279 -0.013 1 2
C2H2O2 Ethanedial rCC 1.526   1.513 -0.013 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.002 -0.012 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.340 -0.012 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.468 -0.012 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.078 -0.012 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.437 -0.011 1 2
B2H6 Diborane rBH 1.320   1.309 -0.011 1 3
NaLi lithium sodium rLiNa 2.889   2.878 -0.011 1 2
CH3CHO Acetaldehyde rCH 1.114   1.103 -0.011 1 4
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.514 -0.011 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.080 -0.011 1 3
HS+ sulfur monohydride cation rSH 1.374   1.364 -0.010 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.500 -0.010 1 2
CH Methylidyne rCH 1.120   1.110 -0.010 1 2
HOBr Hypobromous acid rBrO 1.834   1.824 -0.010 2 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.080 -0.010 1 4
BH Boron monohydride rBH 1.232   1.223 -0.009 1 2
C2H Ethynyl radical rC#C 1.217   1.207 -0.009 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.522 -0.009 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.965 -0.009 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.406 -0.009 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.459 -0.008 1 2
H2Se Hydrogen selenide rSeH 1.460   1.452 -0.008 1 2
CH2CO Ketene rCH 1.083   1.075 -0.008 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.918 -0.007 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.589 -0.007 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.022 -0.007 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.320 -0.007 1 2
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.007 2 6
NaH sodium hydride rNaH 1.887 ±0.000 1.880 -0.007 1 2
HNO3 Nitric acid rNO 1.406   1.399 -0.007 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.085 -0.006 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.508 -0.006 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.730 -0.006 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.519 -0.006 1 3
CH3NO nitrosomethane rCH 1.094   1.088 -0.006 1 4
B2 Boron diatomic rBB 1.590   1.585 -0.005 1 2
BH3 boron trihydride rBH 1.190   1.185 -0.005 1 2
C2H2 Acetylene rCH 1.063   1.058 -0.005 1 3
CH3CH2SH ethanethiol rCH 1.095   1.090 -0.005 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.080 -0.005 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.701 -0.005 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.149 -0.005 1 2
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
CH2CHF Ethene, fluoro- rCH 1.082   1.078 -0.004 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.340 -0.004 2 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.930 -0.004 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.073 -0.004 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.089 -0.004 4 8
C3H4 cyclopropene rCH 1.088   1.084 -0.004 1 6
OCSe Carbonyl selenide rC=O 1.159   1.155 -0.004 1 2
MgH magnesium monohydride rMgH 1.730   1.726 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.091 -0.003 4 10
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
CF Fluoromethylidyne rCF 1.276   1.273 -0.003 1 2
N3 azide radical rNN 1.181   1.178 -0.003 1 2
LiOH lithium hydroxide rLiO 1.582   1.579 -0.003 1 2
C4H8 cyclobutane rCH 1.093   1.090 -0.003 1 5
C4H8 cyclobutane rCH 1.091   1.088 -0.003 1 6
H2CSe Selenoformaldehyde rC=Se 1.753   1.750 -0.003 1 2
CH3CH2SH ethanethiol rCH 1.090   1.087 -0.003 2 7
CH3NO nitrosomethane rCH 1.092   1.090 -0.002 1 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.593 -0.002 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.250 -0.002 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.178 -0.002 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.169 -0.002 1 2
CH3CH2SH ethanethiol rCH 1.092   1.090 -0.002 1 5
CH3CCH propyne rCH 1.060   1.058 -0.002 3 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.757 -0.002 1 2
SiH3F monofluorosilane rSiH 1.476   1.475 -0.001 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.694 -0.001 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.691 -0.001 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.708 -0.001 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.077 -0.001 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.115 -0.001 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.730 -0.001 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.639 -0.001 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.314 -0.001 1 2
SiH3Cl chlorosilane rSiH 1.475   1.474 -0.000 1 3
C3H4 cyclopropene rCH 1.072   1.072 0.000 2 4
FO Oxygen monofluoride rFO 1.354   1.354 0.000 1 2
BrO Bromine monoxide rOBr 1.718   1.718 0.000 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.092 0.000 1 3
HS Mercapto radical rSH 1.341   1.341 0.000 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.267 0.000 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.224 0.000 1 2
CHONH2 formamide rNH 1.001   1.001 0.000 3 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.000 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.077 0.000 2 5
OH- hydroxide anion rOH 0.964   0.964 0.000 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.000 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.855 0.001 1 2
HO2 Hydroperoxy radical rOH 0.971   0.971 0.001 1 3
HCCl Chloromethylene rCCl 1.696 ±0.003 1.697 0.001 1 2
CH2CO Ketene rC=O 1.162   1.163 0.001 2 3
O2 Oxygen diatomic rO=O 1.208   1.208 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
HS- mercapto anion rSH 1.343   1.344 0.001 1 2
OH Hydroxyl radical rOH 0.970   0.970 0.001 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.158 0.001 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.608 0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
O2+ diatomic oxygen cation rOO 1.116   1.117 0.001 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.653 0.001 1 2
SiC silicon monocarbide rCSi 1.722   1.723 0.001 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.481 0.001 1 2
HO2 Hydroperoxy radical rOO 1.331   1.332 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
NF nitrogen fluoride rNF 1.317   1.318 0.001 1 2
BN boron nitride rB=N 1.325   1.326 0.001 1 2
PH phosphorus monohydride rPH 1.422   1.424 0.001 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.082 0.001 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.737 0.001 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.094 0.001 1 3
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
GeF Germanium monofluoride rFGe 1.745   1.747 0.002 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.165 0.002 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.919 0.002 1 2
C2 Carbon diatomic rC=C 1.243   1.244 0.002 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.919 0.002 1 2
F2 Fluorine diatomic rFF 1.412   1.414 0.002 1 2
N2 Nitrogen diatomic rN#N 1.098   1.100 0.002 1 2
HOBr Hypobromous acid rOH 0.961   0.963 0.002 1 2
As2 Arsenic diatomic rAs#As 2.103   2.105 0.002 1 2
CHONH2 formamide rNH 1.001   1.004 0.003 3 5
CN- cyanide anion rC#N 1.177 ±0.004 1.180 0.003 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.770 0.003 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.091 0.003 4 6
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.463 0.003 1 2
C2H3 vinyl rCH 1.085   1.088 0.003 2 4
SiH+ silicon monohydride cation rSiH 1.504   1.507 0.003 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.131 0.003 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.087 0.003 1 2
LiO lithium oxide rLiO 1.688   1.691 0.003 1 2
BF3 Borane, trifluoro- rBF 1.307   1.310 0.003 1 2
BeO beryllium oxide rBe=O 1.331   1.335 0.004 1 2
C2H2 Acetylene rC#C 1.203   1.206 0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
SiH Silylidyne rSiH 1.520   1.524 0.004 1 2
BO boron monoxide rB=O 1.205   1.209 0.004 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.557 0.004 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.680 0.004 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.333 0.004 1 3
SiH2F2 difluorosilane rSiH 1.462   1.466 0.004 1 4
BeCl beryllium monochloride rBeCl 1.797   1.802 0.005 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.171 0.005 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.356 0.005 1 4
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.670 0.005 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.780 0.005 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.026 0.006 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.932 0.006 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.704 0.007 1 3
H2CS Thioformaldehyde rC=S 1.611   1.618 0.007 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.019 0.007 1 2
NH2CONH2 Urea rNH 0.998   1.006 0.008 4 8
GeO Germanium monoxide rOGe 1.625   1.633 0.008 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.505 0.008 1 2
C2H Ethynyl radical rCH 1.047   1.056 0.010 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.656 0.010 1 2
AlC Aluminum carbide rC=Al 1.955   1.966 0.011 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.372 0.011 1 2
PN Phosphorus mononitride rP#N 1.491   1.502 0.011 1 2
Br2 Bromine diatomic rBrBr 2.281   2.293 0.012 1 2
SF Monosulfur monofluoride rSF 1.599   1.611 0.012 1 2
PF2 Phosphorus difluoride rPF 1.579   1.591 0.012 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.576 0.013 1 2
SiH3F monofluorosilane rSiF 1.595   1.607 0.013 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.598 0.013 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.558 0.013 1 4
C3H5 Allyl radical rCH 1.069   1.082 0.013 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.642 0.014 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.065 0.014 1 2
CuH Copper monohydride rCuH 1.463   1.477 0.015 1 2
SiF silicon monofluoride rSiF 1.604   1.619 0.015 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.525 0.015 1 2
C3O2 Carbon suboxide rC=O 1.146   1.161 0.015 2 4
PO Phosphorus monoxide rP=O 1.476   1.491 0.015 1 2
P2 Phosphorus diatomic rP#P 1.893   1.909 0.016 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.111 0.016 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.152 0.016 1 2
SO Sulfur monoxide rS=O 1.481   1.497 0.016 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.078 0.016 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.070 0.016 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.049 0.016 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.441 0.017 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.946 0.017 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.607 0.017 1 2
AlN Aluminum nitride rN#Al 1.786   1.805 0.019 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.149 0.019 1 2
PS phosphorus sulfide rP=S 1.900   1.919 0.019 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.432 0.019 1 2
SSO Disulfur monoxide rS=O 1.456   1.476 0.019 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.674 0.019 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.087 0.020 1 2
S2 Sulfur diatomic rS=S 1.889   1.909 0.020 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.033 0.021 1 2
C3O2 Carbon suboxide rC=C 1.251   1.273 0.022 1 2
SSO Disulfur monoxide rS=S 1.884   1.907 0.023 2 3
SCl sulfur monochloride rSCl 1.975   1.999 0.023 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.012 0.024 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.744 0.030 1 3
224 molecules.