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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 SVWN/6-311G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.103 -0.427 5 13
Na2 Sodium diatomic rNaNa 3.079   2.984 -0.095 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.236 -0.066 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.537 -0.057 1 2
C6H5OCH3 Anisole rCO 1.399   1.348 -0.051 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.489 -0.047 1 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.730 -0.046 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.199 -0.044 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.554 -0.042 2 5
C5H9N Pentanenitrile rCC 1.478   1.438 -0.040 4 6
CaH Calcium monohydride rCaH 2.003 ±0.000 1.966 -0.036 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.495 -0.036 1 2
NaLi lithium sodium rLiNa 2.889   2.853 -0.036 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.480 -0.036 4 5
C6H5OCH3 Anisole rCO 1.433   1.400 -0.033 7 8
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.413 -0.032 7 8
C4H4N2 Succinonitrile rCC 1.561   1.529 -0.032 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.895 -0.030 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.476 -0.030 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.097 -0.029 3 7
C3H6O Propylene oxide rCC 1.513   1.485 -0.028 2 6
CaO Calcium monoxide rOCa 1.822   1.794 -0.028 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.444 -0.027 1 2
C4H4N2 Succinonitrile rCC 1.465   1.438 -0.027 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.485 -0.027 2 5
LiNH2 lithium amide rLiN 1.736 ±0.003 1.709 -0.027 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.303 -0.026 1 4
C9H8 Indene rCC 1.415 ±0.170 1.390 -0.025 1 2
C7H16 heptane rCC 1.534   1.509 -0.025 1 2
C5H8 Cyclopentene rCC 1.518   1.493 -0.025 2 4
NH3BF3 Amminetrifluoroboron rBN 1.673   1.648 -0.025 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.391 -0.024 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.632 -0.023 1 2
LiOH lithium hydroxide rLiO 1.582   1.559 -0.023 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.507 -0.022 7 10
CH3CH2CHO Propanal rCC 1.509   1.487 -0.022 2 3
C4H4N2 1,3-Diazine rC:N 1.350   1.329 -0.021 3 5
C4H8O2 Ethyl acetate rCC 1.508   1.487 -0.021 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.494 -0.021 5 6
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.390 -0.021 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.476 -0.021 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.516 -0.020 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.505 -0.020 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.511 -0.020 1 2
CH3CH2CHO Propanal rCC 1.523   1.503 -0.020 1 2
C4H10O Ethoxy ethane rCC 1.517   1.497 -0.020 2 4
FO Oxygen monofluoride rFO 1.354   1.334 -0.020 1 2
HO2 Hydroperoxy radical rOO 1.331   1.311 -0.020 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.331 -0.019 1 4
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.491 -0.019 2 3
C5H8 Ethenylcyclopropane rCC 1.475   1.456 -0.019 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.246 -0.019 1 2
C2H2O2 Ethanedial rCC 1.526   1.507 -0.019 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.327 -0.018 1 2
C10H8 Azulene rC:C 1.414   1.396 -0.018 7 9
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.153 -0.018 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.547 -0.018 3 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.528 -0.018 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.458 -0.017 3 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.382 -0.016 1 3
F2 Fluorine diatomic rFF 1.412   1.396 -0.016 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.447 -0.016 2 3
C5H5N Pyridine rC:C 1.400   1.384 -0.016 2 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.549 -0.015 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.005 -0.015 1 2
C6H5OH phenol rCO 1.364   1.349 -0.015 1 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.401 -0.015 1 5
CH3OCHO methyl formate rCO 1.437   1.422 -0.015 1 2
CH2NN diazomethane rC=N 1.300   1.285 -0.015 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.873 -0.014 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.347 -0.014 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.102 -0.013 2 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.099 -0.013 1 5
C4H10O Ethoxy ethane rCO 1.411   1.398 -0.013 1 2
C7H16 heptane rCH 1.121 ±0.007 1.108 -0.013 1 8
LiO lithium oxide rLiO 1.688   1.676 -0.013 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.532 -0.012 3 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.493 -0.012 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.516 -0.012 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.482 -0.011 2 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.358 -0.011 1 5
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.931 -0.011 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.742 -0.011 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.106 -0.011 1 5
C2H Ethynyl radical rC#C 1.217   1.206 -0.011 1 2
As4 Arsenic tetramer rAsAs 2.435   2.425 -0.010 1 2
C10H8 Azulene rC:C 1.398   1.388 -0.010 1 3
LiOH lithium hydroxide rOH 0.969   0.959 -0.010 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.506 -0.010 10 13
OCSe Carbonyl selenide rC=Se 1.709   1.699 -0.010 1 3
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.397 -0.010 2 3
C2H2O2 Ethanedial rCH 1.132   1.122 -0.010 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.096 -0.009 1 7
CHClCCl2 Trichloroethylene rCCl 1.712   1.703 -0.009 2 6
C3H3NO Oxazole rCO 1.357 ±0.003 1.349 -0.009 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.926 -0.008 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.308 -0.008 1 3
C10H8 Azulene rC:C 1.405 ±0.001 1.396 -0.008 2 9
C6H5OH phenol rC:C 1.398   1.390 -0.008 1 2
CF Fluoromethylidyne rCF 1.276   1.268 -0.008 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.380 -0.008 1 4
C3H6 Cyclopropane rCC 1.501   1.493 -0.008 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.867 -0.008 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.098 -0.007 2 5
N(CH3)3 Trimethylamine rCH 1.109   1.102 -0.007 2 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.783 -0.007 1 3
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.919 -0.006 1 4
CH3COCl Acetyl Chloride rC=O 1.187   1.181 -0.006 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.218 -0.006 1 2
O2+ diatomic oxygen cation rOO 1.116   1.110 -0.006 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.347 -0.006 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.714 -0.006 2 5
C10H8 naphthalene rC:C 1.410   1.405 -0.005 2 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.525 -0.005 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.149 -0.005 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.262 -0.005 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.175 -0.005 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.690 -0.005 1 3
SiC silicon monocarbide rCSi 1.722   1.717 -0.005 1 2
BeO beryllium oxide rBe=O 1.331   1.326 -0.005 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.504 -0.005 2 3
C5H8 Ethenylcyclopropane rCH 1.099   1.095 -0.004 1 6
NSe Nitrogen monoselenide rN=Se 1.652   1.648 -0.004 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.920 -0.004 1 3
CN Cyano radical rC#N 1.172   1.168 -0.003 1 2
C5H5N Pyridine rC:C 1.390   1.387 -0.003 3 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.689 -0.003 1 2
B2H6 Diborane rBH 1.200   1.197 -0.003 1 5
CH3CH2CHO Propanal rCH 1.103   1.100 -0.003 1 6
C4H8O2 Ethyl acetate rCO 1.345   1.342 -0.003 2 3
CH3OCHO methyl formate rCO 1.334   1.331 -0.003 2 3
N3 azide radical rNN 1.181   1.178 -0.003 1 2
O2 Oxygen diatomic rO=O 1.208   1.205 -0.003 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.764 -0.003 1 4
H2CS Thioformaldehyde rC=S 1.611   1.608 -0.003 1 2
BN boron nitride rB=N 1.325   1.323 -0.002 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.175 -0.002 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.251 -0.002 1 2
CCl2O Phosgene rC=O 1.177   1.175 -0.002 1 2
NO+ nitric oxide cation rN=O 1.066   1.064 -0.002 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.349 -0.001 1 4
C10H8 Azulene rC:C 1.484   1.483 -0.001 7 8
AlC Aluminum carbide rC=Al 1.955   1.954 -0.001 1 2
BO boron monoxide rB=O 1.205   1.204 -0.001 1 2
C2H2 Acetylene rC#C 1.203   1.202 -0.001 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.271 -0.001 1 2
HNO3 Nitric acid rNO 1.406   1.406 0.000 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.115 0.000 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.696 0.000 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.676 0.000 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.328 0.000 2 6
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.596 0.000 1 2
OCSe Carbonyl selenide rC=O 1.159   1.159 0.000 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.129 0.001 1 2
C8H8 cubane rCH 1.097   1.098 0.001 1 9
CH2CO Ketene rC=O 1.162   1.163 0.001 2 3
CH2NN diazomethane rN=N 1.139   1.140 0.001 2 3
N2 Nitrogen diatomic rN#N 1.098   1.099 0.001 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.330 0.001 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.765 0.002 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.555 0.002 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.092 0.002 1 4
PN Phosphorus mononitride rP#N 1.491   1.493 0.002 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.934 0.002 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.089 0.002 11 12
BF3 Borane, trifluoro- rBF 1.307   1.309 0.002 1 2
HClO4 perchloric acid rOH 0.980   0.983 0.003 3 6
CH3CH2OH Ethanol rCH 1.098   1.101 0.003 1 6
C4H8O2 Ethyl acetate rC=O 1.203   1.206 0.003 2 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.780 0.003 1 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.331 0.003 1 3
CH3CH2CHO Propanal rCH 1.096   1.099 0.003 1 5
CH2PH Phosphaethene rCH 1.090 ±0.015 1.093 0.003 1 3
CH3CH2CHO Propanal rCH 1.105   1.108 0.003 2 8
GeO Germanium monoxide rOGe 1.625   1.628 0.003 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.022 0.004 2 6
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.538 0.004 1 2
HNCO Isocyanic acid rC=O 1.164   1.167 0.004 3 4
HOCl hypochlorous acid rOH 0.973 ±0.002 0.977 0.004 1 2
P2 Phosphorus diatomic rP#P 1.893   1.897 0.004 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.778 0.004 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.477 0.004 1 3
CH2 Methylene rCH 1.085   1.089 0.004 1 2
C10H8 Azulene rC:C 1.377   1.381 0.004 5 7
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.196 0.004 2 4
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.096 0.005 3 9
HSe Selenium monohydride rSeH 1.475 ±0.010 1.480 0.005 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.358 0.005 5 10
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.105 0.005 3 6
CH2PH Phosphaethene rCH 1.090 ±0.015 1.095 0.005 1 4
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.652 0.005 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.087 0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.097 0.005 2 7
CH2NH Methanimine rCH 1.103   1.108 0.005 1 3
C4H4N2 1,3-Diazine rCH 1.087   1.093 0.006 1 7
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.486 0.006 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.089 0.006 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.094 0.006 2 3
C2 Carbon diatomic rC=C 1.243   1.249 0.006 1 2
CH3CCH propyne rCH 1.096   1.102 0.006 1 5
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.473 0.006 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.104 0.006 3 7
C3H4N2 1H-Pyrazole rCH 1.080   1.086 0.006 3 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.035 0.006 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.601 0.006 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.170 0.006 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.019 0.007 1 2
CH2CO Ketene rCH 1.083   1.089 0.007 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.097 0.007 1 3
C6H12 Cyclohexane rCH 1.101   1.108 0.007 1 7
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.100 0.007 4 8
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.327 0.007 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.106 0.008 2 6
HCCl Chloromethylene rCH 1.119 ±0.036 1.126 0.008 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.102 0.008 4 10
CCl2O Phosgene rCCl 1.737   1.745 0.008 2 3
C4H10O Ethoxy ethane rCH 1.092   1.100 0.008 4 10
SiH3Cl chlorosilane rSiCl 2.051   2.059 0.008 1 2
CH3NO nitrosomethane rCH 1.094   1.102 0.008 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.100 0.008 4 11
C3H8 Propane rCH 1.096   1.104 0.008 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.098 0.008 2 5
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.090 0.009 2 5
NO- nitric oxide anion rN=O 1.258 ±0.010 1.267 0.009 1 2
C5H8O Cyclopentanone rCC 1.504   1.513 0.009 2 3
C3H6 Cyclopropane rCH 1.083   1.092 0.009 1 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.166 0.009 1 2
C4H8 cyclobutane rCH 1.093   1.102 0.009 1 5
C4H8 cyclobutane rCH 1.091   1.100 0.009 1 6
CH3OCHO methyl formate rCH 1.101   1.110 0.009 3 8
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.042 0.009 1 4
CH3OCHO methyl formate rCH 1.086   1.096 0.010 1 5
C2H2 Acetylene rCH 1.063   1.073 0.010 1 3
C6H12 Cyclohexane rCH 1.093   1.103 0.010 1 13
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.102 0.010 3 9
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.025 0.010 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.105 0.010 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.507 0.010 1 2
BH3 boron trihydride rBH 1.190   1.200 0.010 1 2
Br2 Bromine diatomic rBrBr 2.281   2.291 0.010 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.101 0.010 2 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.100 0.010 2 7
C6H5OH phenol rCH 1.082   1.092 0.010 4 11
C4H10O Ethoxy ethane rCH 1.090   1.100 0.010 4 12
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.096 0.011 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.102 0.011 2 5
PF5 Phosphorus pentafluoride rFP 1.577   1.588 0.011 1 5
PS phosphorus sulfide rP=S 1.900   1.911 0.011 1 2
C10H8 Azulene rCH 1.080   1.090 0.011 9 17
C10H8 Azulene rCH 1.084   1.095 0.011 4 14
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.103 0.011 3 6
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.113 0.011 1 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.928 0.011 1 2
H2O Water rOH 0.958 ±0.000 0.969 0.011 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.866 0.011 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.306 0.011 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.100 0.011 4 10
C2H5N Aziridine rCH 1.083   1.094 0.011 3 5
CH3CH2CHO Propanal rCH 1.115   1.126 0.011 3 10
CH2O2 Dioxirane rCH 1.090 ±0.002 1.102 0.011 1 2
CH3NO nitrosomethane rCH 1.092   1.104 0.012 1 5
C2H5N Aziridine rCH 1.084   1.096 0.012 3 6
C3H4 cyclopropene rCH 1.088   1.100 0.012 1 6
CH3CCH propyne rCH 1.060   1.072 0.012 3 4
C3H3NO Oxazole rCH 1.073 ±0.001 1.085 0.012 5 8
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.178 0.012 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.102 0.012 1 3
C3H7SH 1-Propanethiol rCH 1.090   1.102 0.012 8 10
CH3CHO Acetaldehyde rCH 1.086   1.098 0.012 2 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.087 0.012 4 7
BrO Bromine monoxide rOBr 1.718   1.730 0.012 1 2
CH2NN diazomethane rCH 1.075   1.087 0.012 1 4
CH3CH2OH Ethanol rCH 1.088   1.100 0.012 1 5
C6H5OH phenol rCH 1.084   1.096 0.012 2 9
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.111 0.012 1 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.104 0.013 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.105 0.013 5 7
C3H3NO Oxazole rCH 1.075 ±0.001 1.088 0.013 2 6
CH3CH2Cl Ethyl chloride rCH 1.086   1.099 0.013 2 7
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.475 0.013 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.942 0.013 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.095 0.013 1 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.112 0.013 2 6
SiO Silicon monoxide rSiO 1.510 ±0.000 1.523 0.013 1 2
CH3CHO Acetaldehyde rCH 1.114   1.127 0.013 1 4
C2H3Cl Ethene, chloro- rCH 1.079   1.092 0.013 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.101 0.013 4 6
CH2CHF Ethene, fluoro- rCH 1.082   1.095 0.013 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.099 0.013 1 5
GeF Germanium monofluoride rFGe 1.745   1.758 0.013 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.075 0.013 1 2
C3H4 cyclopropene rCH 1.072   1.085 0.013 2 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.621 0.014 1 2
HOBr Hypobromous acid rBrO 1.834   1.848 0.014 2 3
C4H10O Ethoxy ethane rCH 1.100   1.114 0.014 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.114 0.014 3 8
SiH4 Silane rSiH 1.480 ±0.000 1.494 0.014 1 2
CHONH2 formamide rNH 1.001   1.015 0.014 3 6
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.099 0.014 2 4
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.745 0.014 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.091 0.014 2 5
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.092 0.014 3 8
OH Hydroxyl radical rOH 0.970   0.984 0.015 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.104 0.015 1 4
C10H8 Azulene rCH 1.081   1.096 0.015 1 11
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.341 0.015 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.107 0.015 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.097 0.015 2 8
C10H8 Azulene rCH 1.083   1.098 0.015 5 15
B2 Boron diatomic rBB 1.590   1.605 0.015 1 2
H2Se Hydrogen selenide rSeH 1.460   1.475 0.015 1 2
HOBr Hypobromous acid rOH 0.961   0.977 0.016 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.112 0.016 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.523 0.016 1 2
HS+ sulfur monohydride cation rSH 1.374   1.390 0.016 1 2
SiH3Cl chlorosilane rSiH 1.475   1.491 0.016 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.093 0.016 1 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.713 0.016 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.527 0.016 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.146 0.016 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.431 0.016 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.101 0.017 3 9
BeH beryllium monohydride rBeH 1.343   1.359 0.017 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.309 0.017 1 2
SiH3F monofluorosilane rSiH 1.476   1.493 0.017 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.627 0.017 1 2
C3O2 Carbon suboxide rC=O 1.146   1.163 0.017 2 4
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.113 0.017 1 2
GeH germylidene rGeH 1.588   1.605 0.017 1 2
CHONH2 formamide rNH 1.001   1.018 0.017 3 5
SeO Selenium monoxide rSeO 1.639 ±0.001 1.657 0.017 1 2
C6H5OH phenol rCH 1.076   1.094 0.018 3 10
OH- hydroxide anion rOH 0.964   0.982 0.018 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.442 0.018 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.816 0.018 1 4
SiH3F monofluorosilane rSiF 1.595   1.612 0.018 1 2
PO Phosphorus monoxide rP=O 1.476   1.494 0.018 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.533 0.018 1 3
HS- mercapto anion rSH 1.343   1.362 0.018 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.097 0.018 3 9
CH3NHCH3 Dimethylamine rCH 1.098   1.117 0.019 3 5
NH2CONH2 Urea rNH 0.998   1.017 0.019 4 8
CH3NH2 methyl amine rCH 1.093 ±0.000 1.112 0.019 1 3
HO2 Hydroperoxy radical rOH 0.971   0.990 0.019 1 3
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.087 0.020 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.545 0.020 1 3
C2H3 vinyl rCH 1.085   1.105 0.020 2 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.295 0.020 1 2
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
HeH+ Helium hydride cation rHHe 0.790   0.811 0.021 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.105 0.021 1 2
SiF silicon monofluoride rSiF 1.604   1.626 0.021 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.758 0.022 1 2
HS Mercapto radical rSH 1.341   1.363 0.022 1 2
PH phosphorus monohydride rPH 1.422   1.445 0.023 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.471 0.023 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.367 0.023 2 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.159 0.023 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.077 0.023 1 2
CH Methylidyne rCH 1.120   1.143 0.023 1 2
MgH magnesium monohydride rMgH 1.730   1.753 0.024 1 2
H2 Hydrogen diatomic rHH 0.741   0.765 0.024 1 2
SiH2F2 difluorosilane rSiH 1.462   1.485 0.024 1 4
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.690 0.025 1 2
CH3CH2OH Ethanol rCH 1.086   1.111 0.025 2 8
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.680 0.025 1 2
SF Monosulfur monofluoride rSF 1.599   1.625 0.025 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.446 0.025 1 2
PF2 Phosphorus difluoride rPF 1.579   1.604 0.025 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.773 0.026 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.341 0.026 1 2
SSO Disulfur monoxide rS=O 1.456   1.482 0.026 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.616 0.026 1 2
BH Boron monohydride rBH 1.232   1.259 0.026 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.439 0.026 1 2
Li2 Lithium diatomic rLiLi 2.673   2.700 0.027 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.093 0.027 1 4
S2 Sulfur diatomic rS=S 1.889   1.917 0.028 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.488 0.028 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.442 0.028 1 2
SCl sulfur monochloride rSCl 1.975   2.003 0.028 1 2
C2H Ethynyl radical rCH 1.047   1.075 0.028 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.562 0.028 1 2
C3H5 Allyl radical rCH 1.069   1.098 0.029 1 2
SiH Silylidyne rSiH 1.520   1.549 0.029 1 2
C4H4N2 Pyridazine rCH 1.064   1.093 0.029 1 5
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.789 0.030 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.461 0.030 1 2
SSO Disulfur monoxide rS=S 1.884   1.915 0.030 2 3
SO Sulfur monoxide rS=O 1.481   1.512 0.030 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.120 0.032 2 5
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.628 0.032 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.679 0.033 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.538 0.034 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.663 0.035 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.048 0.036 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.096 0.037 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.930 0.038 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.028 0.040 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.590 0.045 1 4
CFCl chlorofluoromethylene rCCl 1.714   1.760 0.046 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.494 0.046 5 6
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.634 0.048 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.454 0.050 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.764 0.051 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.590 0.051 1 5
HClO4 perchloric acid rOCl 1.641 ±0.002 1.699 0.058 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.163 0.082 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.694 0.091 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.250 0.210 1 3
C4H10O Methyl propyl ether rCH 1.099   1.391 0.292 1 2
413 molecules.