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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 B2PLYP=FULLultrafine/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.293 -0.786 1 2
C4H10O Methyl propyl ether rCC 1.530   1.094 -0.436 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.982 -0.095 1 2
LiOH lithium hydroxide rLiO 1.582   1.539 -0.043 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.525 -0.039 1 2
C2H2O2 Ethanedial rCH 1.132   1.100 -0.032 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.096 -0.021 1 5
AlBr Aluminum monobromide rAlBr 2.295   2.274 -0.021 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.718 -0.018 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.088 -0.017 1 7
HS+ sulfur monohydride cation rSH 1.374   1.361 -0.013 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.308 -0.013 1 2
C8H8 cubane rCH 1.097   1.085 -0.012 1 9
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
CH3CH2CHO Propanal rCH 1.103   1.092 -0.011 1 6
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.764 -0.011 1 2
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.161 -0.010 1 2
CH2NH Methanimine rCH 1.103   1.094 -0.009 1 3
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.471 -0.009 1 2
C2H2O2 Ethanedial rCC 1.526   1.517 -0.009 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.264 -0.008 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.084 -0.007 1 2
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.519 -0.006 1 3
CH2 Methylene rCH 1.085   1.079 -0.006 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.323 -0.006 1 2
CH3NO nitrosomethane rCH 1.094   1.089 -0.005 1 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.650 -0.005 1 2
C2H Ethynyl radical rC#C 1.217   1.212 -0.004 1 2
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
H2CSe Selenoformaldehyde rHC 1.090   1.087 -0.004 1 3
B2H6 Diborane rBH 1.320   1.316 -0.004 1 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.349 -0.003 1 2
C3H4 cyclopropene rCH 1.088   1.085 -0.003 1 6
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.289 -0.003 1 2
CH2CO Ketene rCH 1.083   1.080 -0.003 1 4
C3H4 cyclopropene rCH 1.072   1.070 -0.002 2 4
C2H2 Acetylene rCH 1.063   1.061 -0.002 1 3
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.080 -0.002 2 5
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
C4H8 cyclobutane rCH 1.093   1.092 -0.002 1 5
CH3CCH propyne rCH 1.096   1.094 -0.002 1 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.090 -0.001 2 5
C4H8 cyclobutane rCH 1.091   1.090 -0.001 1 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.093 -0.001 4 10
CH3CHS Thioacetaldehyde rCH 1.098   1.097 -0.001 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.092 -0.001 4 8
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.084 -0.001 1 2
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.099 0.000 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.090 0.000 2 5
CH3NO nitrosomethane rCH 1.092   1.092 0.000 1 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.077 0.000 1 3
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
SiH4 Silane rSiH 1.480 ±0.000 1.481 0.001 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.856 0.001 1 2
SiH3Cl chlorosilane rSiH 1.475   1.476 0.001 1 3
SiH+ silicon monohydride cation rSiH 1.504   1.505 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.097 0.002 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.317 0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.091 0.002 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.094 0.002 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.648 0.002 1 2
SiH3F monofluorosilane rSiH 1.476   1.479 0.003 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.095 0.003 3 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.003 2 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.228 0.003 1 2
PH phosphorus monohydride rPH 1.422   1.426 0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
As4 Arsenic tetramer rAsAs 2.435   2.439 0.004 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.092 0.004 4 6
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.464 0.004 1 2
CH4 Methane rCH 1.087 ±0.001 1.091 0.004 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.055 0.004 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.090 0.005 2 4
HeH+ Helium hydride cation rHHe 0.790   0.795 0.005 1 2
GeF Germanium monofluoride rFGe 1.745   1.750 0.005 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.947 0.005 1 2
SiH Silylidyne rSiH 1.520   1.526 0.005 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.258 0.006 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.090 0.006 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.514 0.006 1 2
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.035 0.007 1 2
Br2 Bromine diatomic rBrBr 2.281   2.288 0.007 1 2
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
H2CS Thioformaldehyde rC=S 1.611   1.618 0.007 1 2
LiOH lithium hydroxide rOH 0.969   0.977 0.007 1 3
SiF silicon monofluoride rSiF 1.604   1.612 0.007 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.585 0.008 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.483 0.008 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.041 0.008 1 4
PS phosphorus sulfide rP=S 1.900   1.908 0.008 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.283 0.009 1 2
CH3CH2CHO Propanal rCC 1.509   1.518 0.009 2 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.562 0.009 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.661 0.010 1 2
SiH2F2 difluorosilane rSiH 1.462   1.471 0.010 1 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.939 0.010 1 2
SiH3F monofluorosilane rSiF 1.595   1.605 0.010 1 2
HS- mercapto anion rSH 1.343   1.354 0.010 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.526 0.011 5 6
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.742 0.011 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.546 0.011 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.601 0.011 1 2
C10H8 naphthalene rC:C 1.410   1.421 0.011 2 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.073 0.012 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.789 0.012 1 4
BH Boron monohydride rBH 1.232   1.245 0.012 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.659 0.012 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.543 0.013 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.484 0.013 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.080 0.013 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.544 0.013 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.435 0.014 1 2
CH3CH2CHO Propanal rCC 1.523   1.537 0.014 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.462 0.014 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.551 0.015 1 2
C2H Ethynyl radical rCH 1.047   1.062 0.015 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.724 0.015 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.611 0.015 1 3
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.173 0.016 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.431 0.016 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.177 0.017 2 3
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.554 0.017 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.712 0.017 1 3
H2Se Hydrogen selenide rSeH 1.460   1.478 0.018 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.771 0.018 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.362 0.018 2 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.347 0.018 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.515 0.018 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.691 0.018 1 2
CH Methylidyne rCH 1.120   1.139 0.019 1 2
PF2 Phosphorus difluoride rPF 1.579   1.598 0.019 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.185 0.019 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.451 0.019 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.085 0.019 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.516 0.019 1 2
C3O2 Carbon suboxide rC=C 1.251   1.270 0.019 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.513 0.020 2 3
S2 Sulfur diatomic rS=S 1.889   1.910 0.021 1 2
CN Cyano radical rC#N 1.172   1.193 0.021 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.535 0.024 1 2
MgH magnesium monohydride rMgH 1.730   1.754 0.024 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.949 0.024 1 4
C3H6 Cyclopropane rCC 1.501   1.525 0.024 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.738 0.025 1 4
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.000 0.026 1 2
N2 Nitrogen diatomic rN#N 1.098   1.124 0.026 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.560 0.026 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.163 0.027 1 2
OCSe Carbonyl selenide rC=O 1.159   1.186 0.027 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.039 0.027 1 2
SSO Disulfur monoxide rS=S 1.884   1.912 0.028 2 3
C4H8O2 Ethyl acetate rC=O 1.203   1.231 0.028 2 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.962 0.028 1 2
SCl sulfur monochloride rSCl 1.975   2.004 0.029 1 2
GeH germylidene rGeH 1.588   1.617 0.029 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.453 0.029 1 2
CH2CO Ketene rC=O 1.162   1.191 0.029 2 3
PN Phosphorus mononitride rP#N 1.491   1.520 0.029 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.145 0.030 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 1.003 0.030 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.966 0.031 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.493 0.031 1 2
N3 azide radical rNN 1.181   1.214 0.033 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.161 0.033 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.543 0.033 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.800 0.033 1 4
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.092 0.033 1 3
H2O Water rOH 0.958 ±0.000 0.992 0.034 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.001 0.034 1 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.700 0.035 1 2
SF Monosulfur monofluoride rSF 1.599   1.634 0.035 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.560 0.035 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.550 0.036 1 3
NO+ nitric oxide cation rN=O 1.066   1.102 0.036 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.688 0.037 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.468 0.037 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.929 0.037 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.738 0.038 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.694 0.038 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.799 0.040 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.368 0.040 1 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.204 0.040 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.432 0.040 1 2
BO boron monoxide rB=O 1.205   1.245 0.041 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.386 0.041 2 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.717 0.041 1 2
OH Hydroxyl radical rOH 0.970   1.012 0.042 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.393 0.042 1 4
ICN Cyanogen iodide rCI 1.992 ±0.000 2.034 0.042 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.587 0.042 1 4
F2 Fluorine diatomic rFF 1.412   1.456 0.044 1 2
PO Phosphorus monoxide rP=O 1.476   1.520 0.044 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.457 0.046 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.585 0.046 1 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.963 0.047 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.043 0.049 1 2
C3O2 Carbon suboxide rC=O 1.146   1.195 0.049 2 4
HF+ hydrogen fluoride cation rHF 1.014   1.066 0.052 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.073 0.052 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.707 0.052 1 2
GeO Germanium monoxide rOGe 1.625   1.678 0.053 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.520 0.053 1 2
NaLi lithium sodium rLiNa 2.889   2.943 0.054 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.211 0.054 1 2
CF Fluoromethylidyne rCF 1.276   1.331 0.055 1 2
SSO Disulfur monoxide rS=O 1.456   1.511 0.055 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.211 0.057 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.322 0.058 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.689 0.061 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.671 0.064 1 2
SO Sulfur monoxide rS=O 1.481   1.545 0.064 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.245 0.065 1 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.764 0.067 1 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.709 0.070 1 2
FO Oxygen monofluoride rFO 1.354   1.430 0.075 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.526 0.078 5 6
TeO Tellurium monoxide rO=Te 1.825   1.905 0.080 1 2
BrO Bromine monoxide rOBr 1.718   1.798 0.080 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.676 0.080 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.683 0.080 1 3
KH Potassium hydride rKH 2.243 ±0.001 2.327 0.085 1 2
OH- hydroxide anion rOH 0.964   1.057 0.093 1 2
HNO3 Nitric acid rNO 1.406   1.500 0.094 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.691 0.095 2 5
NO- nitric oxide anion rN=O 1.258 ±0.010 1.356 0.098 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.713 0.102 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.699 0.105 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.821 0.107 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.195 0.114 1 2
O2 Oxygen diatomic rO=O 1.208   1.332 0.125 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.457 0.156 1 2
CaO Calcium monoxide rOCa 1.822   2.057 0.234 1 2
C4H10O Methyl propyl ether rCH 1.099   1.457 0.358 1 2
243 molecules.