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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 PBE1PBE/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
C4H10O Methyl propyl ether rCC 1.530   1.098 -0.432 5 13
NaLi lithium sodium rLiNa 2.889   2.464 -0.425 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.154 -0.376 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.430 -0.344 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.028 -0.325 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.667 -0.220 1 2
GeH germylidene rGeH 1.588   1.407 -0.181 1 2
GeO Germanium monoxide rOGe 1.625   1.446 -0.179 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.762 -0.164 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 1.859 -0.153 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.209 -0.152 1 2
GeF Germanium monofluoride rFGe 1.745   1.604 -0.141 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.102 -0.141 1 2
LiOH lithium hydroxide rLiO 1.582   1.451 -0.131 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.439 -0.125 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.050 -0.121 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.280 -0.112 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.555 -0.110 1 2
MgH magnesium monohydride rMgH 1.730   1.626 -0.104 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.414 -0.101 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 1.935 -0.086 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.650 -0.086 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.010 -0.068 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.530 -0.065 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.474 -0.061 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.205 -0.060 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.104 -0.060 1 2
As4 Arsenic tetramer rAsAs 2.435   2.376 -0.059 1 2
LiO lithium oxide rLiO 1.688   1.632 -0.056 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.656 -0.053 1 3
F2 Fluorine diatomic rFF 1.412   1.361 -0.051 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.707 -0.046 1 2
AlC Aluminum carbide rC=Al 1.955   1.909 -0.046 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.648 -0.045 1 2
B2 Boron diatomic rBB 1.590   1.546 -0.044 1 2
SiC silicon monocarbide rCSi 1.722   1.678 -0.044 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.469 -0.042 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.654 -0.041 1 3
P2 Phosphorus diatomic rP#P 1.893   1.855 -0.039 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.441 -0.038 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.663 -0.037 1 2
B2H6 Diborane rBH 1.200   1.165 -0.035 1 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.447 -0.033 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.898 -0.032 1 2
SiH3Cl chlorosilane rSiH 1.475   1.444 -0.031 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.495 -0.030 1 3
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.097 -0.029 3 7
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.618 -0.029 1 2
SiH3F monofluorosilane rSiH 1.476   1.448 -0.028 1 3
AlBr Aluminum monobromide rAlBr 2.295   2.268 -0.027 1 2
BeH beryllium monohydride rBeH 1.343   1.321 -0.022 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.306 -0.020 1 2
SiH Silylidyne rSiH 1.520   1.501 -0.019 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.253 -0.019 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.916 -0.018 1 2
BH3 boron trihydride rBH 1.190   1.172 -0.018 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.638 -0.016 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.101 -0.016 1 5
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.451 -0.016 1 2
H2 Hydrogen diatomic rHH 0.741   0.728 -0.014 1 2
C9H8 Indene rCC 1.415 ±0.170 1.403 -0.012 1 2
H2CS Thioformaldehyde rC=S 1.611   1.601 -0.010 1 2
BeO beryllium oxide rBe=O 1.331   1.321 -0.010 1 2
SiH2F2 difluorosilane rSiH 1.462   1.452 -0.010 1 4
C2H Ethynyl radical rC#C 1.217   1.207 -0.009 1 2
C2H2O2 Ethanedial rCH 1.132   1.123 -0.009 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.097 -0.008 1 7
HSe Selenium monohydride rSeH 1.475 ±0.010 1.467 -0.008 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.648 -0.007 1 2
CH3CH2CHO Propanal rCH 1.103   1.097 -0.006 1 6
C2H2 Acetylene rC#C 1.203   1.197 -0.005 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.726 -0.005 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.731 -0.005 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.647 -0.004 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.652 -0.004 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.095 -0.004 1 6
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.549 -0.004 1 2
C10H8 Azulene rC:C 1.414   1.411 -0.003 7 9
CH3CH2CHO Propanal rCH 1.105   1.103 -0.002 2 8
CH3CH2OH Ethanol rCH 1.098   1.097 -0.001 1 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.496 -0.001 1 2
FO Oxygen monofluoride rFO 1.354   1.354 -0.001 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.267 0.000 1 2
H2Se Hydrogen selenide rSeH 1.460   1.460 0.000 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 1.993 0.001 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.926 0.001 1 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.461 0.001 1 2
PH phosphorus monohydride rPH 1.422   1.424 0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.097 0.001 1 5
C8H8 cubane rCH 1.097   1.099 0.002 1 9
CH2NH Methanimine rCH 1.103   1.105 0.002 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.093 0.003 1 3
SiH+ silicon monohydride cation rSiH 1.504   1.507 0.003 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.093 0.003 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.679 0.003 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.094 0.003 3 9
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.097 0.003 4 10
CH3CHS Thioacetaldehyde rCH 1.098   1.101 0.003 2 6
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.541 0.004 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.408 0.004 2 9
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.097 0.004 4 8
C3H8 Propane rCH 1.096   1.101 0.005 1 4
CH3CCH propyne rCH 1.096   1.101 0.005 1 5
C4H8 cyclobutane rCH 1.093   1.099 0.005 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.097 0.005 4 11
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.097 0.005 2 7
CH3NO nitrosomethane rCH 1.094   1.100 0.006 1 4
CH2CO Ketene rCH 1.083   1.089 0.006 1 4
C2H5I Ethyl iodide rHC 1.093   1.099 0.006 2 6
CH4 Methane rCH 1.087 ±0.001 1.094 0.007 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.099 0.007 3 6
CH3CHS Thioacetaldehyde rCH 1.090   1.097 0.007 2 5
C10H8 Azulene rC:C 1.398   1.405 0.007 1 3
C4H8 cyclobutane rCH 1.091   1.099 0.008 1 6
PS phosphorus sulfide rP=S 1.900   1.908 0.008 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.097 0.008 4 10
CH3NO nitrosomethane rCH 1.092   1.100 0.008 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.097 0.009 4 6
C3H6 Cyclopropane rCH 1.083   1.092 0.009 1 4
CH3CH2OH Ethanol rCH 1.088   1.097 0.009 1 5
CH3CH2CHO Propanal rCH 1.115   1.124 0.009 3 10
CH3CHO Acetaldehyde rCH 1.114   1.124 0.010 1 4
CH2 Methylene rCH 1.085   1.095 0.010 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.109 0.010 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.110 0.011 1 6
CH3CHO Acetaldehyde rCH 1.086   1.097 0.011 2 5
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.093 0.011 2 5
BO boron monoxide rB=O 1.205   1.216 0.011 1 2
C10H8 Azulene rCH 1.080   1.091 0.012 9 17
C3H4 cyclopropene rCH 1.088   1.100 0.012 1 6
BH Boron monohydride rBH 1.232   1.244 0.012 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.102 0.012 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.548 0.012 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.112 0.012 3 8
C10H8 Azulene rCH 1.084   1.096 0.012 4 14
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.115 0.013 1 6
BN boron nitride rB=N 1.325   1.339 0.014 1 2
C2 Carbon diatomic rC=C 1.243   1.256 0.014 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.105 0.014 2 5
CH2CHF Ethene, fluoro- rCH 1.077   1.091 0.014 2 5
B2H6 Diborane rBH 1.320   1.335 0.015 1 3
C2H3 vinyl rCH 1.085   1.100 0.015 2 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.525 0.015 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.094 0.016 3 8
C3H6 Cyclopropane rCC 1.501   1.517 0.016 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.871 0.016 1 2
C2H2 Acetylene rCH 1.063   1.079 0.016 1 3
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.112 0.016 1 5
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.360 0.016 2 3
C10H8 naphthalene rC:C 1.410   1.426 0.016 2 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.099 0.016 1 3
CH3CH2CHO Propanal rCC 1.523   1.540 0.017 1 2
C3H4 cyclopropene rCH 1.072   1.089 0.017 2 4
CH3CCH propyne rCH 1.060   1.077 0.017 3 4
C10H8 Azulene rCH 1.083   1.100 0.017 5 15
C10H8 Azulene rCH 1.081   1.099 0.017 1 11
CH3CH2CH2CH3 Butane rCC 1.531   1.548 0.017 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.103 0.017 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.103 0.018 2 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.433 0.019 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.108 0.019 1 4
C3H3NO Oxazole rCH 1.075 ±0.001 1.095 0.020 4 7
PN Phosphorus mononitride rP#N 1.491   1.511 0.020 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.197 0.020 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.105 0.020 1 2
Li2 Lithium diatomic rLiLi 2.673   2.694 0.021 1 2
HS Mercapto radical rSH 1.341   1.362 0.021 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.964 0.022 1 2
BF3 Borane, trifluoro- rBF 1.307   1.329 0.022 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.548 0.023 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.096 0.023 5 8
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.189 0.023 1 2
HS- mercapto anion rSH 1.343   1.367 0.024 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.099 0.024 2 6
C5H8 Ethenylcyclopropane rCC 1.475   1.500 0.025 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.278 0.025 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.107 0.025 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.117 0.025 1 3
C10H8 Azulene rC:C 1.377   1.403 0.026 5 7
CH3CH2OH Ethanol rCH 1.086   1.113 0.027 2 8
C4H8O2 Ethyl acetate rCC 1.515   1.542 0.027 5 6
LiOH lithium hydroxide rOH 0.969   0.996 0.027 1 3
C3H5 Allyl radical rCH 1.069   1.097 0.028 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.398 0.029 1 5
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.159 0.029 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.058 0.029 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.524 0.031 2 3
C10H8 Azulene rC:C 1.484   1.516 0.032 7 8
C3O2 Carbon suboxide rC=C 1.251   1.283 0.032 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.098 0.032 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.503 0.032 1 2
C2H2O2 Ethanedial rCC 1.526   1.558 0.032 1 2
HS+ sulfur monohydride cation rSH 1.374   1.407 0.032 1 2
C2H Ethynyl radical rCH 1.047   1.080 0.033 1 3
SiF silicon monofluoride rSiF 1.604   1.638 0.034 1 2
Br2 Bromine diatomic rBrBr 2.281   2.315 0.034 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.195 0.035 2 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.364 0.035 1 4
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.131 0.036 1 2
HO2 Hydroperoxy radical rOO 1.331   1.367 0.036 1 2
CN Cyano radical rC#N 1.172   1.208 0.037 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.469 0.037 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.367 0.038 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.057 0.039 2 6
C4H8O2 Ethyl acetate rCC 1.508   1.548 0.040 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.455 0.040 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.244 0.041 2 4
HCCl Chloromethylene rCH 1.119 ±0.036 1.160 0.041 1 3
CF Fluoromethylidyne rCF 1.276   1.317 0.041 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.118 0.041 1 3
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.551 0.041 2 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.399 0.042 1 2
CH3CH2CHO Propanal rCC 1.509   1.552 0.043 2 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.268 0.043 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.202 0.045 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.129 0.045 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.456 0.045 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.396 0.045 1 4
S2 Sulfur diatomic rS=S 1.889   1.935 0.046 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.096 0.046 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.496 0.048 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.638 0.048 1 2
OCSe Carbonyl selenide rC=O 1.159   1.207 0.049 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.140 0.049 1 2
NH2CONH2 Urea rNH 0.998   1.047 0.050 4 8
HOBr Hypobromous acid rBrO 1.834   1.884 0.050 2 3
HF+ hydrogen fluoride cation rHF 1.014   1.065 0.051 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.243 0.051 2 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.818 0.051 1 4
CH2CO Ketene rC=O 1.162   1.213 0.051 2 3
SiH3F monofluorosilane rSiF 1.595   1.646 0.052 1 2
CH Methylidyne rCH 1.120   1.173 0.053 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.475 0.053 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.461 0.054 2 3
NSe Nitrogen monoselenide rN=Se 1.652   1.706 0.054 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.182 0.054 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.313 0.055 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.089 0.056 1 4
SF Monosulfur monofluoride rSF 1.599   1.656 0.056 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.124 0.057 1 2
HClO4 perchloric acid rOH 0.980   1.038 0.058 3 6
HOCl hypochlorous acid rOH 0.973 ±0.002 1.032 0.059 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.121 0.060 1 2
H2O Water rOH 0.958 ±0.000 1.019 0.061 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.336 0.061 1 2
C5H8O Cyclopentanone rCC 1.504   1.565 0.061 2 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.821 0.062 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.029 0.062 1 3
O2 Oxygen diatomic rO=O 1.208   1.270 0.063 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.221 0.064 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.393 0.065 1 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.528 0.066 1 2
PO Phosphorus monoxide rP=O 1.476   1.542 0.066 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.205 0.069 1 2
C3O2 Carbon suboxide rC=O 1.146   1.215 0.069 2 4
HOBr Hypobromous acid rOH 0.961   1.030 0.069 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.987 0.070 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.417 0.072 2 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.711 0.072 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.393 0.072 1 2
HO2 Hydroperoxy radical rOH 0.971   1.043 0.073 1 3
OH Hydroxyl radical rOH 0.970   1.043 0.073 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.078 0.075 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.229 0.076 1 2
N2 Nitrogen diatomic rN#N 1.098   1.174 0.077 1 2
PF2 Phosphorus difluoride rPF 1.579   1.656 0.077 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.623 0.077 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.575 0.077 1 2
N3 azide radical rNN 1.181   1.259 0.078 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.373 0.081 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.077 0.083 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.199 0.084 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.681 0.085 2 5
HNO3 Nitric acid rNO 1.406   1.491 0.085 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.732 0.086 1 2
TeO Tellurium monoxide rO=Te 1.825   1.913 0.088 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.786 0.089 1 3
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.105 0.092 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.542 0.094 5 6
PF5 Phosphorus pentafluoride rFP 1.577   1.671 0.094 1 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.872 0.097 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.727 0.099 1 2
SSO Disulfur monoxide rS=S 1.884   1.984 0.100 2 3
SCl sulfur monochloride rSCl 1.975   2.078 0.103 1 2
SO Sulfur monoxide rS=O 1.481   1.586 0.105 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.423 0.109 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.098 0.110 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.291 0.111 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.705 0.112 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.538 0.114 1 2
O2+ diatomic oxygen cation rOO 1.116   1.233 0.116 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.724 0.117 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.814 0.118 1 2
BrO Bromine monoxide rOBr 1.718   1.837 0.119 1 2
NO+ nitric oxide cation rN=O 1.066   1.186 0.121 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.183 0.124 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.665 0.131 1 2
OH- hydroxide anion rOH 0.964   1.098 0.134 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.739 0.143 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.748 0.152 1 2
HeH+ Helium hydride cation rHHe 0.790   0.943 0.154 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.740 0.154 1 3
SSO Disulfur monoxide rS=O 1.456   1.613 0.157 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.248 0.167 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.581 0.168 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.882 0.169 1 4
IO Iodine monoxide rIO 1.868 ±0.004 2.041 0.173 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.784 0.173 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.066 0.174 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.890 0.176 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.954 0.177 1 4
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.732 0.187 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.619 0.188 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.496 0.195 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.246 0.206 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.745 0.206 1 5
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.240 0.266 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.231 0.296 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.910 0.307 1 3
CaO Calcium monoxide rOCa 1.822   2.137 0.315 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   2.007 0.334 1 2
C4H10O Methyl propyl ether rCH 1.099   1.455 0.356 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.785 0.371 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.787 0.383 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 2.052 0.411 1 3
327 molecules.