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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 mPW1PW91/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.091 -0.439 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.971 -0.107 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.557 -0.039 2 5
F2 Fluorine diatomic rFF 1.412   1.375 -0.037 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.560 -0.036 1 2
CaO Calcium monoxide rOCa 1.822   1.794 -0.028 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.301 -0.028 1 4
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
LiOH lithium hydroxide rOH 0.969   0.946 -0.023 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.094 -0.023 1 5
HNO3 Nitric acid rNO 1.406   1.385 -0.021 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.677 -0.020 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.085 -0.020 1 7
CaC Calcium monocarbide rC#Ca 2.302   2.282 -0.019 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.508 -0.017 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.454 -0.017 1 2
O2 Oxygen diatomic rO=O 1.208   1.192 -0.016 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.637 -0.015 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.139 -0.015 1 2
PN Phosphorus mononitride rP#N 1.491   1.476 -0.014 1 2
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.307 -0.014 1 2
B2H6 Diborane rBH 1.200   1.187 -0.013 1 5
CN Cyano radical rC#N 1.172   1.159 -0.013 1 2
NO+ nitric oxide cation rN=O 1.066   1.053 -0.013 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.740 -0.013 1 2
N3 azide radical rNN 1.181   1.169 -0.013 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.399 -0.012 1 2
H2CS Thioformaldehyde rC=S 1.611   1.599 -0.012 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.241 -0.011 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.146 -0.011 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.413 -0.011 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.962 -0.011 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.004 -0.011 1 2
CF Fluoromethylidyne rCF 1.276   1.265 -0.011 1 2
OCSe Carbonyl selenide rC=O 1.159   1.148 -0.011 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.105 -0.011 1 2
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
CH3CH2CHO Propanal rCC 1.509   1.499 -0.010 2 3
PS phosphorus sulfide rP=S 1.900   1.890 -0.010 1 2
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.527 -0.009 1 2
As4 Arsenic tetramer rAsAs 2.435   2.426 -0.009 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.506 -0.009 5 6
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.598 -0.009 1 2
N2 Nitrogen diatomic rN#N 1.098   1.089 -0.009 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.522 -0.009 1 2
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
BF Boron monofluoride rBF 1.267 ±0.000 1.258 -0.009 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.499 -0.009 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.544 -0.009 1 2
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
CH3CH2CHO Propanal rCC 1.523   1.515 -0.008 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.216 -0.008 1 2
HS+ sulfur monohydride cation rSH 1.374   1.366 -0.008 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.010 -0.008 2 6
SeO Selenium monoxide rSeO 1.639 ±0.001 1.632 -0.008 1 2
B2H6 Diborane rBH 1.320   1.313 -0.007 1 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.285 -0.007 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.251 -0.007 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.603 -0.007 1 2
C2H2 Acetylene rC#C 1.203   1.195 -0.007 1 2
CH2CO Ketene rC=O 1.162   1.155 -0.007 2 3
CH3CH2CHO Propanal rCH 1.096   1.089 -0.007 1 5
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.885 -0.007 1 2
BrO Bromine monoxide rOBr 1.718   1.711 -0.007 1 2
HeH+ Helium hydride cation rHHe 0.790   0.783 -0.007 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.528 -0.007 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.468 -0.007 1 2
BO boron monoxide rB=O 1.205   1.198 -0.007 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.935 -0.007 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.236 -0.006 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.670 -0.006 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.122 -0.006 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.730 -0.006 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.339 -0.006 2 3
SSO Disulfur monoxide rS=S 1.884   1.878 -0.006 2 3
CH3CCH propyne rCH 1.096   1.090 -0.006 1 5
H2CSe Selenoformaldehyde rHC 1.090   1.085 -0.006 1 3
Cl2 Chlorine diatomic rClCl 1.988   1.982 -0.005 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.623 -0.005 1 2
SSO Disulfur monoxide rS=O 1.456   1.451 -0.005 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.457 -0.005 1 2
PO Phosphorus monoxide rP=O 1.476   1.471 -0.005 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.772 -0.005 1 4
CH2CO Ketene rCH 1.083   1.078 -0.005 1 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.131 -0.005 1 2
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.763 -0.004 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.094 -0.004 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.089 -0.004 4 8
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.090 -0.004 4 10
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.162 -0.004 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.691 -0.004 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.643 -0.004 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.325 -0.004 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.086 -0.004 2 5
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.590 -0.003 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.506 -0.003 1 2
SO Sulfur monoxide rS=O 1.481   1.478 -0.003 1 2
C3H6 Cyclopropane rCC 1.501   1.498 -0.003 1 2
S2 Sulfur diatomic rS=S 1.889   1.886 -0.003 1 2
GeO Germanium monoxide rOGe 1.625   1.622 -0.003 1 2
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.079 -0.003 2 5
OCSe Carbonyl selenide rC=Se 1.709   1.706 -0.003 1 3
C4H8O2 Ethyl acetate rC=O 1.203   1.201 -0.002 2 4
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.083 -0.002 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.097 -0.002 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.089 -0.002 2 5
LiCl lithium chloride rLiCl 2.021 ±0.000 2.020 -0.001 1 2
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.090 -0.001 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.350 -0.001 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.924 -0.001 1 4
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.092 0.000 3 6
OH Hydroxyl radical rOH 0.970   0.969 0.000 1 2
Br2 Bromine diatomic rBrBr 2.281   2.281 0.000 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.929 0.000 1 2
SF Monosulfur monofluoride rSF 1.599   1.599 0.000 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.344 0.000 2 3
BF3 Borane, trifluoro- rBF 1.307   1.307 0.000 1 2
LiOH lithium hydroxide rLiO 1.582   1.582 0.000 1 2
CH4 Methane rCH 1.087 ±0.001 1.087 0.000 1 2
HS- mercapto anion rSH 1.343   1.344 0.000 1 2
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.934 0.000 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.759 0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.494 0.001 2 3
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.526 0.001 1 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.330 0.001 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.001 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.578 0.001 1 5
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.002 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.094 0.002 1 3
SiH3F monofluorosilane rSiH 1.476   1.478 0.002 1 3
CH3CH2OH Ethanol rCH 1.088   1.090 0.002 1 5
PH phosphorus monohydride rPH 1.422   1.424 0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.482 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.090 0.002 4 6
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
CH3CHS Thioacetaldehyde rCH 1.089   1.091 0.002 1 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.003 1 3
CH Methylidyne rCH 1.120   1.122 0.003 1 2
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.318 0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.088 0.003 2 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.598 0.004 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.054 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.859 0.004 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.419 0.005 1 2
H2Se Hydrogen selenide rSeH 1.460   1.465 0.005 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.436 0.005 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.651 0.005 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.063 0.005 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.067 0.005 1 2
C2H3 vinyl rCH 1.085   1.090 0.005 2 4
HBr+ hydrogen bromide cation rHBr 1.448   1.454 0.006 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.427 0.006 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.177 0.006 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.540 0.006 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.091 0.007 1 2
Si2 Silicon diatomic rSiSi 2.246   2.253 0.007 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.571 0.007 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.663 0.008 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.519 0.008 1 2
C3O2 Carbon suboxide rC=O 1.146   1.154 0.008 2 4
SiH Silylidyne rSiH 1.520   1.528 0.008 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.172 0.008 1 2
PF2 Phosphorus difluoride rPF 1.579   1.588 0.008 1 2
SiH2F2 difluorosilane rSiH 1.462   1.470 0.009 1 4
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.554 0.009 1 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.469 0.009 1 2
GeH germylidene rGeH 1.588   1.597 0.009 1 2
MgH magnesium monohydride rMgH 1.730   1.740 0.010 1 2
SiH3F monofluorosilane rSiF 1.595   1.605 0.010 1 2
CH3CH2OH Ethanol rCH 1.086   1.096 0.010 2 8
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.282 0.010 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.077 0.010 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.109 0.013 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.529 0.015 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.606 0.016 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.747 0.016 1 2
GeF Germanium monofluoride rFGe 1.745   1.762 0.017 1 2
C3H5 Allyl radical rCH 1.069   1.086 0.017 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.672 0.017 1 2
C3O2 Carbon suboxide rC=C 1.251   1.270 0.019 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.794 0.020 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.373 0.021 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.316 0.021 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.737 0.023 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.556 0.026 1 2
NaLi lithium sodium rLiNa 2.889   2.929 0.040 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.131 0.050 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.506 0.058 5 6
C4H10O Methyl propyl ether rCH 1.099   1.398 0.299 1 2
207 molecules.