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Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at wB97X-D/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.381 -0.698 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 1.998 -0.532 1 2
NaLi lithium sodium rLiNa 2.889   2.456 -0.433 1 2
C4H10O Methyl propyl ether rCC 1.530   1.099 -0.431 5 13
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.434 -0.341 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.043 -0.310 1 2
GeO Germanium monoxide rOGe 1.625   1.441 -0.183 1 2
GeH germylidene rGeH 1.588   1.405 -0.183 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 1.851 -0.161 1 2
GeF Germanium monofluoride rFGe 1.745   1.601 -0.144 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.099 -0.144 1 2
LiOH lithium hydroxide rLiO 1.582   1.454 -0.128 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.447 -0.117 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.552 -0.113 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.059 -0.111 1 2
MgH magnesium monohydride rMgH 1.730   1.625 -0.104 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.413 -0.102 1 3
LiI Lithium Iodide rLiI 2.392 ±0.000 2.294 -0.098 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.653 -0.083 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.999 -0.078 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.948 -0.073 1 2
As4 Arsenic tetramer rAsAs 2.435   2.372 -0.063 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.472 -0.063 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.103 -0.061 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.657 -0.052 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.704 -0.049 1 2
F2 Fluorine diatomic rFF 1.412   1.364 -0.048 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.650 -0.045 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.466 -0.045 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.439 -0.040 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.225 -0.040 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.661 -0.039 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.891 -0.039 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.444 -0.036 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.491 -0.034 1 3
B2H6 Diborane rBH 1.200   1.167 -0.033 1 5
SiH3Cl chlorosilane rSiH 1.475   1.442 -0.033 1 3
SiH3F monofluorosilane rSiH 1.476   1.445 -0.031 1 3
AlBr Aluminum monobromide rAlBr 2.295   2.267 -0.028 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.620 -0.027 1 2
SiH Silylidyne rSiH 1.520   1.498 -0.022 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.637 -0.017 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.256 -0.016 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.452 -0.015 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.102 -0.015 1 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.921 -0.013 1 2
SiH2F2 difluorosilane rSiH 1.462   1.449 -0.012 1 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.463 -0.012 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.646 -0.009 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.642 -0.009 1 2
C2H2O2 Ethanedial rCH 1.132   1.124 -0.008 1 3
H2CS Thioformaldehyde rC=S 1.611   1.603 -0.008 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.098 -0.007 1 7
CrH Chromium hydride rHCr 1.655 ±0.001 1.649 -0.006 1 2
C2H2 Acetylene rC#C 1.203   1.197 -0.006 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.671 -0.005 1 2
CH3CH2CHO Propanal rCH 1.103   1.099 -0.004 1 6
H2Se Hydrogen selenide rSeH 1.460   1.457 -0.003 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.550 -0.003 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.457 -0.003 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.502 -0.002 1 2
CH3CH2CHO Propanal rCH 1.105   1.104 -0.001 2 8
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.730 -0.001 1 2
PH phosphorus monohydride rPH 1.422   1.423 0.000 1 2
CH3CH2OH Ethanol rCH 1.098   1.098 0.000 1 6
BF Boron monofluoride rBF 1.267 ±0.000 1.269 0.002 1 2
FO Oxygen monofluoride rFO 1.354   1.356 0.002 1 2
C8H8 cubane rCH 1.097   1.100 0.003 1 9
CH3CH2CHO Propanal rCH 1.096   1.099 0.003 1 5
CH2NH Methanimine rCH 1.103   1.106 0.003 1 3
ICN Cyanogen iodide rCI 1.992 ±0.000 1.996 0.004 1 2
PS phosphorus sulfide rP=S 1.900   1.904 0.004 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.102 0.004 2 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.501 0.004 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.099 0.005 4 10
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.930 0.005 1 4
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.542 0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.099 0.006 4 8
C3H8 Propane rCH 1.096   1.102 0.006 1 4
CH3CCH propyne rCH 1.096   1.102 0.006 1 5
C4H8 cyclobutane rCH 1.093   1.100 0.006 1 5
CH2CO Ketene rCH 1.083   1.089 0.007 1 4
C2H5I Ethyl iodide rHC 1.093   1.100 0.007 2 6
CH3NO nitrosomethane rCH 1.094   1.102 0.008 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.100 0.008 3 6
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.098 0.008 2 5
C4H8 cyclobutane rCH 1.091   1.100 0.009 1 6
CH3NO nitrosomethane rCH 1.092   1.102 0.010 1 5
CH3CH2CHO Propanal rCH 1.115   1.125 0.010 3 10
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.098 0.010 4 6
C3H6 Cyclopropane rCH 1.083   1.093 0.010 1 4
CH3CHO Acetaldehyde rCH 1.114   1.125 0.011 1 4
BH Boron monohydride rBH 1.232   1.243 0.011 1 2
CH3CH2OH Ethanol rCH 1.088   1.099 0.011 1 5
SiO Silicon monoxide rSiO 1.510 ±0.000 1.521 0.011 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.111 0.012 2 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.093 0.012 2 5
CH3CHO Acetaldehyde rCH 1.086   1.098 0.012 2 5
BO boron monoxide rB=O 1.205   1.217 0.012 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.103 0.013 1 3
C3H4 cyclopropene rCH 1.088   1.101 0.013 1 6
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.869 0.014 1 2
PN Phosphorus mononitride rP#N 1.491   1.506 0.015 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.108 0.015 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.106 0.015 2 5
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.181 0.015 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.359 0.015 2 3
CH2CHF Ethene, fluoro- rCH 1.077   1.092 0.015 2 5
C2H3 vinyl rCH 1.085   1.101 0.016 2 4
C2H2 Acetylene rCH 1.063   1.080 0.017 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.553 0.017 1 2
C3H4 cyclopropene rCH 1.072   1.089 0.017 2 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.100 0.018 1 3
CH3CCH propyne rCH 1.060   1.078 0.018 3 4
B2H6 Diborane rBH 1.320   1.338 0.018 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.434 0.019 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.108 0.019 1 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.105 0.020 2 4
C10H8 naphthalene rC:C 1.410   1.430 0.020 2 3
C3H6 Cyclopropane rCC 1.501   1.522 0.021 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.107 0.022 1 2
CH3CH2CHO Propanal rCC 1.523   1.546 0.023 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.554 0.023 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.966 0.024 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.277 0.025 1 2
HS- mercapto anion rSH 1.343   1.369 0.026 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.118 0.026 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.108 0.026 1 4
LiOH lithium hydroxide rOH 0.969   0.996 0.027 1 3
CH3CH2OH Ethanol rCH 1.086   1.114 0.028 2 8
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.124 0.029 1 2
HS+ sulfur monohydride cation rSH 1.374   1.405 0.030 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.060 0.031 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.556 0.031 1 2
C3O2 Carbon suboxide rC=C 1.251   1.284 0.033 1 2
SiF silicon monofluoride rSiF 1.604   1.637 0.033 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.099 0.033 1 4
C4H8O2 Ethyl acetate rCC 1.515   1.548 0.033 5 6
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.194 0.034 2 3
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.469 0.037 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.530 0.037 2 3
Br2 Bromine diatomic rBrBr 2.281   2.318 0.037 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.367 0.038 1 2
CN Cyano radical rC#N 1.172   1.210 0.038 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.368 0.039 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.510 0.039 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.058 0.040 2 6
C4H8O2 Ethyl acetate rC=O 1.203   1.245 0.042 2 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.119 0.042 1 3
C2H2O2 Ethanedial rCC 1.526   1.568 0.042 1 2
S2 Sulfur diatomic rS=S 1.889   1.932 0.042 1 2
CF Fluoromethylidyne rCF 1.276   1.319 0.043 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.201 0.044 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.493 0.044 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.270 0.046 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.130 0.046 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.555 0.047 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.098 0.047 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.637 0.047 1 2
OCSe Carbonyl selenide rC=O 1.159   1.206 0.048 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.699 0.048 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.400 0.049 1 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.460 0.049 1 2
CH3CH2CHO Propanal rCC 1.509   1.559 0.050 2 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.471 0.050 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.141 0.050 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.066 0.051 1 2
CH2CO Ketene rC=O 1.162   1.214 0.052 2 3
CH Methylidyne rCH 1.120   1.173 0.053 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.182 0.054 1 2
SiH3F monofluorosilane rSiF 1.595   1.649 0.054 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.122 0.055 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.089 0.056 1 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.823 0.056 1 4
SF Monosulfur monofluoride rSF 1.599   1.656 0.056 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.120 0.058 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.317 0.059 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 1.033 0.059 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.335 0.060 1 2
H2O Water rOH 0.958 ±0.000 1.020 0.062 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.030 0.063 1 3
PO Phosphorus monoxide rP=O 1.476   1.539 0.063 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.525 0.063 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.822 0.063 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.221 0.064 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.707 0.067 1 2
O2 Oxygen diatomic rO=O 1.208   1.275 0.067 1 2
C3O2 Carbon suboxide rC=O 1.146   1.214 0.068 2 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.397 0.068 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.205 0.069 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.988 0.071 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.392 0.072 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.419 0.074 2 3
OH Hydroxyl radical rOH 0.970   1.044 0.074 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.573 0.076 1 2
N2 Nitrogen diatomic rN#N 1.098   1.175 0.077 1 2
PF2 Phosphorus difluoride rPF 1.579   1.656 0.077 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.232 0.078 1 2
TeO Tellurium monoxide rO=Te 1.825   1.905 0.080 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.372 0.080 1 2
N3 azide radical rNN 1.181   1.261 0.080 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.076 0.082 1 2
HNO3 Nitric acid rNO 1.406   1.491 0.085 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.200 0.085 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.735 0.089 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.788 0.090 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.673 0.096 1 5
SSO Disulfur monoxide rS=S 1.884   1.982 0.098 2 3
C4H8O2 Ethyl acetate rCO 1.448   1.548 0.100 5 6
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.730 0.102 1 2
SO Sulfur monoxide rS=O 1.481   1.584 0.103 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.701 0.105 2 5
HCl+ hydrogen chloride cation rHCl 1.315   1.422 0.107 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.716 0.109 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.534 0.110 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.296 0.116 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.710 0.116 1 2
BrO Bromine monoxide rOBr 1.718   1.837 0.119 1 2
NO+ nitric oxide cation rN=O 1.066   1.188 0.122 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.181 0.122 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.666 0.132 1 2
OH- hydroxide anion rOH 0.964   1.102 0.138 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.749 0.153 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.750 0.154 1 2
SSO Disulfur monoxide rS=O 1.456   1.611 0.155 1 2
HeH+ Helium hydride cation rHHe 0.790   0.947 0.157 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.877 0.164 1 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.946 0.169 1 4
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.252 0.171 1 2
IO Iodine monoxide rIO 1.868 ±0.004 2.040 0.173 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.065 0.173 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.789 0.178 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.893 0.179 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.735 0.190 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.624 0.193 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.500 0.199 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.751 0.212 1 5
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.215 0.241 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.206 0.271 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.908 0.305 1 3
CaO Calcium monoxide rOCa 1.822   2.135 0.313 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   2.027 0.354 1 2
C4H10O Methyl propyl ether rCH 1.099   1.459 0.360 1 2
244 molecules.