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 TPSSh/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.392 -0.686 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.055 -0.475 1 2
C4H10O Methyl propyl ether rCC 1.530   1.102 -0.428 5 13
NaLi lithium sodium rLiNa 2.889   2.485 -0.404 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.437 -0.338 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.045 -0.307 1 2
GeO Germanium monoxide rOGe 1.625   1.446 -0.179 1 2
GeH germylidene rGeH 1.588   1.414 -0.174 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 1.858 -0.154 1 2
GeF Germanium monofluoride rFGe 1.745   1.601 -0.144 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.110 -0.132 1 2
LiOH lithium hydroxide rLiO 1.582   1.456 -0.126 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.057 -0.114 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.452 -0.111 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.556 -0.110 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.405 -0.109 1 3
LiI Lithium Iodide rLiI 2.392 ±0.000 2.287 -0.105 1 2
MgH magnesium monohydride rMgH 1.730   1.628 -0.102 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.941 -0.080 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.657 -0.079 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.470 -0.064 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.105 -0.059 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.020 -0.058 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.210 -0.055 1 2
As4 Arsenic tetramer rAsAs 2.435   2.382 -0.053 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.663 -0.046 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.465 -0.045 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.440 -0.040 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.661 -0.039 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.715 -0.038 1 2
F2 Fluorine diatomic rFF 1.412   1.377 -0.035 1 2
B2H6 Diborane rBH 1.200   1.165 -0.035 1 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.446 -0.034 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.661 -0.034 1 3
SiH3Cl chlorosilane rSiH 1.475   1.443 -0.032 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.494 -0.031 1 3
SiH3F monofluorosilane rSiH 1.476   1.448 -0.028 1 3
AlBr Aluminum monobromide rAlBr 2.295   2.271 -0.024 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.907 -0.022 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.626 -0.021 1 2
SiH Silylidyne rSiH 1.520   1.502 -0.018 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.105 -0.012 1 5
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.260 -0.012 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.646 -0.009 1 2
SiH2F2 difluorosilane rSiH 1.462   1.453 -0.008 1 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.467 -0.008 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.650 -0.006 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.646 -0.006 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.101 -0.004 1 7
CH3Br methyl bromide rCBr 1.934 ±0.000 1.930 -0.004 1 2
C2H2O2 Ethanedial rCH 1.132   1.128 -0.004 1 3
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
C2H2 Acetylene rC#C 1.203   1.202 -0.001 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.459 -0.001 1 2
H2CS Thioformaldehyde rC=S 1.611   1.610 0.000 1 2
H2Se Hydrogen selenide rSeH 1.460   1.460 0.000 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.506 0.002 1 2
CH3CH2CHO Propanal rCH 1.105   1.107 0.002 2 8
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.734 0.003 1 2
CH3CH2OH Ethanol rCH 1.098   1.101 0.003 1 6
PH phosphorus monohydride rPH 1.422   1.426 0.003 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.558 0.005 1 2
CH3CH2CHO Propanal rCH 1.096   1.102 0.006 1 5
C8H8 cubane rCH 1.097   1.103 0.006 1 9
CH2NH Methanimine rCH 1.103   1.110 0.007 1 3
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.544 0.007 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.101 0.007 4 10
CH3CHS Thioacetaldehyde rCH 1.098   1.106 0.008 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.102 0.009 4 8
C3H8 Propane rCH 1.096   1.105 0.009 1 4
CH3CCH propyne rCH 1.096   1.106 0.010 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.507 0.010 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.477 0.010 1 2
CH2CO Ketene rCH 1.083   1.093 0.010 1 4
C2H5I Ethyl iodide rHC 1.093   1.104 0.011 2 6
CH4 Methane rCH 1.087 ±0.001 1.098 0.011 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.101 0.011 2 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.103 0.011 3 6
ICN Cyanogen iodide rCI 1.992 ±0.000 2.004 0.012 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.688 0.012 1 2
C3H6 Cyclopropane rCH 1.083   1.096 0.013 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.101 0.013 4 6
CH3CH2OH Ethanol rCH 1.088   1.102 0.014 1 5
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.096 0.014 2 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.114 0.015 2 6
CH3CH2CHO Propanal rCH 1.115   1.130 0.015 3 10
CH3CHO Acetaldehyde rCH 1.086   1.101 0.015 2 5
CH3CHO Acetaldehyde rCH 1.114   1.129 0.015 1 4
C3H4 cyclopropene rCH 1.088   1.104 0.016 1 6
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.941 0.016 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.107 0.016 1 3
B2H6 Diborane rBH 1.320   1.338 0.018 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.109 0.018 2 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.111 0.018 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.095 0.018 2 5
C2H2 Acetylene rCH 1.063   1.082 0.019 1 3
C2H3 vinyl rCH 1.085   1.104 0.019 2 4
PS phosphorus sulfide rP=S 1.900   1.920 0.020 1 2
BO boron monoxide rB=O 1.205   1.225 0.020 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.364 0.020 2 3
CH3CCH propyne rCH 1.060   1.080 0.020 3 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.103 0.020 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.876 0.021 1 2
C3H4 cyclopropene rCH 1.072   1.093 0.021 2 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.436 0.021 1 2
C10H8 naphthalene rC:C 1.410   1.432 0.022 2 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.107 0.022 2 4
CH3CHS Thioacetaldehyde rCH 1.089   1.113 0.024 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.109 0.024 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.561 0.025 1 2
C3H6 Cyclopropane rCC 1.501   1.526 0.025 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.537 0.027 1 2
CH3CH2CHO Propanal rCC 1.523   1.551 0.028 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.560 0.029 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.111 0.029 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.122 0.030 1 3
CH3CH2OH Ethanol rCH 1.086   1.117 0.031 2 8
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.284 0.031 1 2
PN Phosphorus mononitride rP#N 1.491   1.522 0.031 1 2
HS- mercapto anion rSH 1.343   1.374 0.031 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.558 0.033 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.064 0.035 1 2
HS+ sulfur monohydride cation rSH 1.374   1.410 0.036 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.202 0.036 1 2
LiOH lithium hydroxide rOH 0.969   1.005 0.036 1 3
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.102 0.036 1 4
C3O2 Carbon suboxide rC=C 1.251   1.289 0.038 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.553 0.038 5 6
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.980 0.038 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.534 0.041 2 3
SiF silicon monofluoride rSiF 1.604   1.648 0.043 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.204 0.043 2 3
CrH Chromium hydride rHCr 1.655 ±0.001 1.699 0.044 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.140 0.044 1 2
C2H2O2 Ethanedial rCC 1.526   1.570 0.044 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.121 0.044 1 3
CN Cyano radical rC#N 1.172   1.217 0.045 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.375 0.046 1 4
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.378 0.049 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.067 0.049 2 6
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.134 0.050 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.253 0.050 2 4
HBr+ hydrogen bromide cation rHBr 1.448   1.498 0.050 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.482 0.050 1 2
Br2 Bromine diatomic rBrBr 2.281   2.332 0.051 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.522 0.051 1 2
CF Fluoromethylidyne rCF 1.276   1.329 0.053 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.561 0.053 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.104 0.054 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.145 0.054 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.279 0.055 1 2
CH3CH2CHO Propanal rCC 1.509   1.565 0.056 2 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.407 0.057 1 4
SiH3F monofluorosilane rSiF 1.595   1.652 0.058 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.479 0.058 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.072 0.058 1 2
OCSe Carbonyl selenide rC=O 1.159   1.217 0.058 1 2
CH Methylidyne rCH 1.120   1.179 0.059 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.649 0.059 1 2
S2 Sulfur diatomic rS=S 1.889   1.949 0.060 1 2
CH2CO Ketene rC=O 1.162   1.222 0.060 2 3
NSe Nitrogen monoselenide rN=Se 1.652   1.713 0.062 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.473 0.062 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.191 0.063 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.220 0.063 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.097 0.064 1 4
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.133 0.066 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.833 0.066 1 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.341 0.066 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.130 0.068 1 2
SF Monosulfur monofluoride rSF 1.599   1.668 0.068 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 1.043 0.070 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.329 0.071 1 2
H2O Water rOH 0.958 ±0.000 1.031 0.073 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.041 0.074 1 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.539 0.077 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.405 0.077 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.837 0.078 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.398 0.078 1 2
O2 Oxygen diatomic rO=O 1.208   1.287 0.079 1 2
PO Phosphorus monoxide rP=O 1.476   1.555 0.080 1 2
C3O2 Carbon suboxide rC=O 1.146   1.226 0.080 2 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.237 0.080 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.999 0.082 1 2
OH Hydroxyl radical rOH 0.970   1.055 0.085 1 2
N2 Nitrogen diatomic rN#N 1.098   1.183 0.086 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.222 0.086 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.727 0.087 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.379 0.087 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.433 0.088 2 3
PF2 Phosphorus difluoride rPF 1.579   1.668 0.089 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.243 0.089 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.587 0.090 1 2
N3 azide radical rNN 1.181   1.273 0.091 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.209 0.094 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.096 0.102 1 2
TeO Tellurium monoxide rO=Te 1.825   1.929 0.104 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.553 0.105 5 6
C5H6 Propellane rCC 1.596 ±0.005 1.702 0.106 2 5
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.753 0.107 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.686 0.109 1 5
HOCl hypochlorous acid rClO 1.697 ±0.001 1.807 0.110 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.429 0.115 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.746 0.117 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.711 0.117 1 2
SSO Disulfur monoxide rS=S 1.884   2.002 0.118 2 3
HNO3 Nitric acid rNO 1.406   1.526 0.120 1 2
SO Sulfur monoxide rS=O 1.481   1.602 0.121 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.305 0.125 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.552 0.128 1 2
NO+ nitric oxide cation rN=O 1.066   1.199 0.133 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.741 0.134 1 2
BrO Bromine monoxide rOBr 1.718   1.851 0.134 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.206 0.147 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.682 0.148 1 2
HeH+ Helium hydride cation rHHe 0.790   0.943 0.154 1 2
OH- hydroxide anion rOH 0.964   1.121 0.157 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.762 0.166 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.765 0.169 1 2
SSO Disulfur monoxide rS=O 1.456   1.629 0.173 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.254 0.173 1 2
IO Iodine monoxide rIO 1.868 ±0.004 2.053 0.185 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.798 0.188 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.494 0.192 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.626 0.195 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.087 0.195 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.914 0.200 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.919 0.206 1 4
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.752 0.207 1 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 2.010 0.233 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.773 0.234 1 5
CaO Calcium monoxide rOCa 1.822   2.136 0.314 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.294 0.319 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.285 0.350 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.961 0.358 1 3
C4H10O Methyl propyl ether rCH 1.099   1.472 0.373 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   2.095 0.422 1 2
237 molecules.