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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/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   1.092 -0.438 5 13
CaC Calcium monocarbide rC#Ca 2.302   2.024 -0.277 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.965 -0.113 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.557 -0.039 2 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.557 -0.039 1 2
F2 Fluorine diatomic rFF 1.412   1.374 -0.037 1 2
CaO Calcium monoxide rOCa 1.822   1.794 -0.028 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.302 -0.027 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   1.383 -0.023 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.676 -0.022 1 3
NSe Nitrogen monoselenide rN=Se 1.652   1.631 -0.021 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.085 -0.020 1 7
PN Phosphorus mononitride rP#N 1.491   1.472 -0.019 1 2
PS phosphorus sulfide rP=S 1.900   1.885 -0.015 1 2
As4 Arsenic tetramer rAsAs 2.435   2.420 -0.015 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.739 -0.014 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.457 -0.014 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.593 -0.014 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.307 -0.014 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.140 -0.014 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.410 -0.014 1 2
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
C5H6 Propellane rCC 1.525 ±0.002 1.511 -0.014 1 2
BrO Bromine monoxide rOBr 1.718   1.704 -0.013 1 2
O2 Oxygen diatomic rO=O 1.208   1.194 -0.013 1 2
CN Cyano radical rC#N 1.172   1.158 -0.013 1 2
N3 azide radical rNN 1.181   1.168 -0.013 1 2
NaLi lithium sodium rLiNa 2.889   2.876 -0.013 1 2
NO+ nitric oxide cation rN=O 1.066   1.053 -0.013 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.240 -0.013 1 2
OCSe Carbonyl selenide rC=O 1.159   1.146 -0.013 1 2
H2CS Thioformaldehyde rC=S 1.611   1.598 -0.012 1 2
SSO Disulfur monoxide rS=S 1.884   1.872 -0.012 2 3
HF+ hydrogen fluoride cation rHF 1.014   1.003 -0.012 1 2
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
HOCl hypochlorous acid rOH 0.973 ±0.002 0.962 -0.011 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.665 -0.011 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.400 -0.011 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.146 -0.011 1 2
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
SeO Selenium monoxide rSeO 1.639 ±0.001 1.629 -0.010 1 2
CF Fluoromethylidyne rCF 1.276   1.266 -0.010 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.105 -0.010 1 2
SSO Disulfur monoxide rS=O 1.456   1.447 -0.010 1 2
HS+ sulfur monohydride cation rSH 1.374   1.365 -0.010 1 2
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.543 -0.010 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.156 -0.010 1 2
HeH+ Helium hydride cation rHHe 0.790   0.780 -0.010 1 2
N2 Nitrogen diatomic rN#N 1.098   1.088 -0.009 1 2
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
C2H2 Acetylene rC#C 1.203   1.194 -0.009 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.526 -0.008 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.467 -0.008 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.216 -0.008 1 2
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.454 -0.008 1 2
CH2CO Ketene rC=O 1.162   1.154 -0.008 2 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.008 2 6
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.285 -0.007 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.529 -0.007 1 2
PO Phosphorus monoxide rP=O 1.476   1.469 -0.007 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.923 -0.007 1 2
CH3CH2CHO Propanal rCH 1.096   1.089 -0.007 1 5
GeO Germanium monoxide rOGe 1.625   1.618 -0.007 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.339 -0.006 2 3
BF Boron monofluoride rBF 1.267 ±0.000 1.260 -0.006 1 2
CH3CH2CHO Propanal rCC 1.509   1.503 -0.006 2 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.504 -0.006 1 2
CH3CCH propyne rCH 1.096   1.090 -0.006 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.525 -0.006 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.122 -0.006 1 2
S2 Sulfur diatomic rS=S 1.889   1.883 -0.006 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.623 -0.006 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.510 -0.005 5 6
H2CSe Selenoformaldehyde rHC 1.090   1.085 -0.005 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.605 -0.005 1 2
SO Sulfur monoxide rS=O 1.481   1.476 -0.005 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.503 -0.005 1 2
BO boron monoxide rB=O 1.205   1.199 -0.005 1 2
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
CH3CH2CHO Propanal rCH 1.115   1.110 -0.005 3 10
NO- nitric oxide anion rN=O 1.258 ±0.010 1.253 -0.005 1 2
CH2CO Ketene rCH 1.083   1.078 -0.005 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.937 -0.005 1 2
CH3CH2CHO Propanal rCC 1.523   1.518 -0.005 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.887 -0.005 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.132 -0.004 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.094 -0.004 2 6
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.325 -0.004 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.691 -0.004 1 3
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.089 -0.004 4 8
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.773 -0.004 1 4
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.521 -0.004 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.091 -0.003 4 10
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.644 -0.003 1 2
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.087 -0.003 2 5
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.080 -0.002 2 5
C4H8O2 Ethyl acetate rC=O 1.203   1.201 -0.002 2 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.089 -0.002 2 5
Br2 Bromine diatomic rBrBr 2.281   2.279 -0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.342 -0.002 2 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.083 -0.002 1 2
C2H2O2 Ethanedial rCC 1.526   1.525 -0.001 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.098 -0.001 2 6
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
HS- mercapto anion rSH 1.343   1.342 -0.001 1 2
SF Monosulfur monofluoride rSF 1.599   1.599 -0.001 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.090 -0.001 1 2
OH Hydroxyl radical rOH 0.970   0.969 -0.000 1 2
C3H6 Cyclopropane rCC 1.501   1.501 0.000 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.709 0.000 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.092 0.000 3 6
SiH3F monofluorosilane rSiH 1.476   1.476 0.000 1 3
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
SiH4 Silane rSiH 1.480 ±0.000 1.480 0.000 1 2
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
SiH3Cl chlorosilane rSiH 1.475   1.475 0.000 1 3
PH phosphorus monohydride rPH 1.422   1.423 0.001 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.351 0.001 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.926 0.001 1 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.760 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.768 0.001 1 4
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.060 0.001 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.063 0.002 1 2
CH Methylidyne rCH 1.120   1.122 0.002 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.936 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.094 0.002 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.002 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.091 0.002 1 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.277 0.002 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.330 0.002 1 3
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.433 0.002 1 2
CH3CH2OH Ethanol rCH 1.088   1.091 0.003 1 5
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.080 0.003 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.318 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.091 0.003 4 6
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.088 0.003 2 4
PF5 Phosphorus pentafluoride rFP 1.577   1.580 0.003 1 5
LiNH2 lithium amide rLiN 1.736 ±0.003 1.739 0.003 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.858 0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
HBr hydrogen bromide rHBr 1.414 ±0.000 1.418 0.004 1 2
H2Se Hydrogen selenide rSeH 1.460   1.464 0.004 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.425 0.004 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.452 0.004 1 2
SiH Silylidyne rSiH 1.520   1.524 0.004 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.099 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.497 0.004 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.055 0.005 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.651 0.005 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.465 0.005 1 2
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.170 0.006 1 2
C3O2 Carbon suboxide rC=O 1.146   1.153 0.007 2 4
AsH3 Arsine rAsH 1.511 ±0.000 1.517 0.007 1 2
GeH germylidene rGeH 1.588   1.595 0.007 1 2
SiH2F2 difluorosilane rSiH 1.462   1.468 0.007 1 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.091 0.007 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.552 0.007 1 4
PF5 Phosphorus pentafluoride rPF 1.534   1.542 0.008 1 2
MgH magnesium monohydride rMgH 1.730   1.738 0.008 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.281 0.009 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.076 0.009 1 2
PF2 Phosphorus difluoride rPF 1.579   1.588 0.009 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.253 0.010 1 2
CH3CH2OH Ethanol rCH 1.086   1.096 0.010 2 8
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.604 0.011 1 2
SiH3F monofluorosilane rSiF 1.595   1.606 0.012 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.543 0.013 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.528 0.013 1 3
LiOH lithium hydroxide rLiO 1.582   1.596 0.014 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.310 0.015 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.368 0.015 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.671 0.016 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.607 0.017 1 2
GeF Germanium monofluoride rFGe 1.745   1.763 0.018 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.672 0.018 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.750 0.019 1 2
C3O2 Carbon suboxide rC=C 1.251   1.270 0.019 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.042 0.022 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.796 0.022 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.587 0.023 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.741 0.027 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.202 0.031 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.136 0.055 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.510 0.062 5 6
C4H10O Methyl propyl ether rCH 1.099   1.398 0.299 1 2
201 molecules.