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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/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.104 -0.426 5 13
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.245 -0.285 1 2
Na2 Sodium diatomic rNaNa 3.079   2.971 -0.108 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.203 -0.062 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.868 -0.058 1 2
C6H5OCH3 Anisole rCO 1.399   1.350 -0.049 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.491 -0.045 1 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.733 -0.043 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.559 -0.037 2 5
NaLi lithium sodium rLiNa 2.889   2.853 -0.036 1 2
C5H9N Pentanenitrile rCC 1.478   1.444 -0.034 4 6
C6H5OCH3 Anisole rCO 1.433   1.399 -0.034 7 8
CH2O2 Dioxirane rOO 1.516 ±0.003 1.483 -0.033 4 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.499 -0.032 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.321 -0.031 1 2
As4 Arsenic tetramer rAsAs 2.435   2.404 -0.031 1 2
C4H4N2 Succinonitrile rCC 1.561   1.531 -0.030 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.416 -0.029 7 8
CH3NH2 methyl amine rCN 1.471 ±0.003 1.443 -0.028 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.099 -0.027 3 7
CH3COCl Acetyl Chloride rCC 1.506   1.480 -0.026 1 2
C3H6O Propylene oxide rCC 1.513   1.488 -0.025 2 6
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.391 -0.024 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.488 -0.024 2 5
F2 Fluorine diatomic rFF 1.412   1.388 -0.024 1 2
C7H16 heptane rCC 1.534   1.511 -0.023 1 2
C5H8 Cyclopentene rCC 1.518   1.495 -0.023 2 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.375 -0.023 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.541 -0.023 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.306 -0.023 1 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.148 -0.022 1 2
C9H8 Indene rCC 1.415 ±0.170 1.393 -0.022 1 2
C4H4N2 Succinonitrile rCC 1.465   1.444 -0.021 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.921 -0.021 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.390 -0.021 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.330 -0.020 1 4
C5H6 Propellane rCC 1.525 ±0.002 1.505 -0.020 1 2
CH3CH2CHO Propanal rCC 1.509   1.489 -0.020 2 3
C3H7SH 1-Propanethiol rCC 1.529   1.510 -0.019 7 10
CH2CHCH2CH3 1-Butene rCC 1.536   1.517 -0.019 1 2
C2H2O2 Ethanedial rCC 1.526   1.507 -0.019 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.326 -0.019 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.527 -0.019 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.342 -0.019 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.512 -0.019 1 2
FO Oxygen monofluoride rFO 1.354   1.335 -0.019 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.497 -0.018 5 6
CH3CH2CHO Propanal rCC 1.523   1.505 -0.018 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.691 -0.018 1 3
C4H8O2 Ethyl acetate rCC 1.508   1.490 -0.018 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.449 -0.018 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.736 -0.017 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.333 -0.017 3 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.548 -0.017 3 4
C4H10O Ethoxy ethane rCC 1.517   1.500 -0.017 2 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.480 -0.017 1 2
HO2 Hydroperoxy radical rOO 1.331   1.314 -0.017 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.255 -0.017 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.400 -0.016 1 5
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.494 -0.016 2 3
CrH Chromium hydride rHCr 1.655 ±0.001 1.639 -0.016 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.459 -0.016 1 2
CH3OCHO methyl formate rCO 1.437   1.421 -0.016 1 2
C10H8 Azulene rC:C 1.414   1.399 -0.015 7 9
CH2NN diazomethane rC=N 1.300   1.286 -0.014 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.872 -0.014 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.449 -0.014 2 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.659 -0.014 1 2
C4H10O Ethoxy ethane rCO 1.411   1.397 -0.014 1 2
C6H5OH phenol rCO 1.364   1.350 -0.014 1 7
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.462 -0.013 3 4
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.102 -0.013 2 6
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.683 -0.012 1 3
C5H5N Pyridine rC:C 1.400   1.388 -0.012 2 5
C7H16 heptane rCH 1.121 ±0.007 1.109 -0.012 1 8
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.681 -0.011 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.101 -0.011 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.517 -0.011 1 3
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.397 -0.010 2 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.360 -0.010 1 5
CH3CH(NH2)COOH Alanine rCC 1.544   1.534 -0.010 3 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.925 -0.009 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.108 -0.009 1 5
C2H2O2 Ethanedial rCH 1.132   1.123 -0.009 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.484 -0.009 2 3
AlBr Aluminum monobromide rAlBr 2.295   2.287 -0.008 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.728 -0.008 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.497 -0.008 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.917 -0.008 1 4
C4H8O2 Ethyl acetate rCH 1.105   1.097 -0.008 1 7
LiOH lithium hydroxide rLiO 1.582   1.574 -0.008 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.916 -0.008 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.783 -0.007 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.509 -0.007 10 13
CHClCCl2 Trichloroethylene rCCl 1.712   1.705 -0.007 2 6
HNO3 Nitric acid rNO 1.406   1.399 -0.007 1 2
LiOH lithium hydroxide rOH 0.969   0.962 -0.007 1 3
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.467 -0.006 1 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.351 -0.006 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.529 -0.006 1 2
C10H8 Azulene rC:C 1.398   1.392 -0.006 1 3
CH3COCl Acetyl Chloride rCH 1.105   1.099 -0.006 2 5
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.310 -0.006 1 3
C3H6 Cyclopropane rCC 1.501   1.496 -0.005 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.399 -0.005 2 9
N(CH3)3 Trimethylamine rCH 1.109   1.104 -0.005 2 8
HSe Selenium monohydride rSeH 1.475 ±0.010 1.470 -0.005 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.591 -0.005 1 2
C6H5OH phenol rC:C 1.398   1.394 -0.004 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.347 -0.004 1 4
CHClCCl2 Trichloroethylene rCCl 1.720   1.716 -0.004 2 5
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.771 -0.004 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.384 -0.003 1 4
CH3CH(NH2)COOH Alanine rCC 1.509   1.506 -0.003 2 3
C10H8 naphthalene rC:C 1.410   1.408 -0.002 2 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.873 -0.002 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.097 -0.002 1 6
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.766 -0.001 1 4
C2H Ethynyl radical rC#C 1.217   1.215 -0.001 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.344 -0.001 2 3
B2H6 Diborane rBH 1.200   1.199 -0.001 1 5
CH3OCHO methyl formate rCO 1.334   1.333 -0.001 2 3
Br2 Bromine diatomic rBrBr 2.281   2.281 0.000 1 2
C5H5N Pyridine rC:C 1.390   1.391 0.001 3 5
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.677 0.001 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.933 0.001 1 2
SiC silicon monocarbide rCSi 1.722   1.723 0.001 1 2
C10H8 Azulene rC:C 1.484   1.485 0.001 7 8
AlC Aluminum carbide rC=Al 1.955   1.956 0.001 1 2
CF Fluoromethylidyne rCF 1.276   1.277 0.001 1 2
H2CS Thioformaldehyde rC=S 1.611   1.612 0.001 1 2
LiO lithium oxide rLiO 1.688   1.690 0.001 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.737 0.001 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.653 0.001 1 2
BeO beryllium oxide rBe=O 1.331   1.332 0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.269 0.002 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.227 0.002 1 2
C8H8 cubane rCH 1.097   1.100 0.003 1 9
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.015 0.003 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.332 0.003 1 3
CH3COCl Acetyl Chloride rC=O 1.187   1.191 0.004 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.091 0.004 11 12
HOCl hypochlorous acid rClO 1.697 ±0.001 1.701 0.004 1 3
CH3CH2OH Ethanol rCH 1.098   1.102 0.004 1 6
C4H4N2 1,3-Diazine rC:N 1.328   1.332 0.004 2 6
BF3 Borane, trifluoro- rBF 1.307   1.311 0.004 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.094 0.004 1 4
CH3CH2CHO Propanal rCH 1.096   1.100 0.004 1 5
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.170 0.004 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.781 0.004 1 4
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.168 0.004 1 2
N3 azide radical rNN 1.181   1.186 0.005 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.558 0.005 1 2
CH3CH2CHO Propanal rCH 1.105   1.110 0.005 2 8
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.768 0.005 1 3
H2Se Hydrogen selenide rSeH 1.460   1.465 0.005 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.326 0.005 1 2
BN boron nitride rB=N 1.325   1.330 0.005 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.095 0.005 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.024 0.006 2 6
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.163 0.006 1 2
HOBr Hypobromous acid rBrO 1.834   1.840 0.006 2 3
CH2 Methylene rCH 1.085   1.091 0.006 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.335 0.006 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.106 0.006 3 6
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.097 0.006 3 9
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.259 0.006 1 2
CN Cyano radical rC#N 1.172   1.178 0.006 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.719 0.006 1 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.661 0.006 1 2
O2 Oxygen diatomic rO=O 1.208   1.214 0.006 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.421 0.007 1 2
CH2NH Methanimine rCH 1.103   1.110 0.007 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.097 0.007 1 4
NO Nitric oxide rN=O 1.154 ±0.000 1.160 0.007 1 2
CCl2O Phosgene rCCl 1.737   1.743 0.007 2 3
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.099 0.007 2 7
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.187 0.007 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.360 0.007 5 10
HClO4 perchloric acid rOH 0.980   0.987 0.007 3 6
C3H4N2 1H-Pyrazole rCH 1.082   1.089 0.007 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.058 0.007 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.094 0.007 1 7
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.654 0.007 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.036 0.007 1 2
BO boron monoxide rB=O 1.205   1.212 0.007 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.095 0.007 2 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.981 0.008 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.767 0.008 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.091 0.008 5 6
CH3CCH propyne rCH 1.096   1.104 0.008 1 5
C10H8 Azulene rC:C 1.377   1.385 0.008 5 7
KH Potassium hydride rKH 2.243 ±0.001 2.250 0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.106 0.008 3 7
HCCl Chloromethylene rCCl 1.696 ±0.003 1.704 0.008 1 2
CH2CO Ketene rCH 1.083   1.091 0.008 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.101 0.008 4 8
C6H12 Cyclohexane rCH 1.101   1.109 0.008 1 7
CCl2O Phosgene rC=O 1.177   1.185 0.008 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.088 0.008 3 4
C2H2 Acetylene rC#C 1.203   1.211 0.008 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.585 0.008 1 5
H2CSe Selenoformaldehyde rHC 1.090   1.099 0.008 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.489 0.009 1 2
GeF Germanium monofluoride rFGe 1.745   1.754 0.009 1 2
PN Phosphorus mononitride rP#N 1.491   1.500 0.009 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.107 0.009 2 6
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.864 0.009 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.520 0.009 1 2
CH3NO nitrosomethane rCH 1.094   1.103 0.009 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.103 0.009 4 10
CH3COCl Acetyl Chloride rCCl 1.798   1.807 0.009 1 4
C4H10O Ethoxy ethane rCH 1.092   1.101 0.009 4 10
GeH germylidene rGeH 1.588   1.598 0.010 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.102 0.010 4 11
CH3CHS Thioacetaldehyde rCH 1.090   1.100 0.010 2 5
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.092 0.010 2 5
O2+ diatomic oxygen cation rOO 1.116   1.126 0.010 1 2
OCSe Carbonyl selenide rC=O 1.159   1.169 0.010 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.656 0.010 1 2
C3H8 Propane rCH 1.096   1.106 0.010 1 4
C4H8O2 Ethyl acetate rC=O 1.203   1.213 0.010 2 4
BrO Bromine monoxide rOBr 1.718   1.728 0.010 1 2
C4H8 cyclobutane rCH 1.093   1.104 0.011 1 5
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.742 0.011 1 2
SiH3F monofluorosilane rSiF 1.595   1.605 0.011 1 2
CH2NN diazomethane rN=N 1.139   1.150 0.011 2 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.303 0.011 1 2
CH3OCHO methyl formate rCH 1.101   1.112 0.011 3 8
CN- cyanide anion rC#N 1.177 ±0.004 1.188 0.011 1 2
C3H6 Cyclopropane rCH 1.083   1.094 0.011 1 4
CH2CO Ketene rC=O 1.162   1.173 0.011 2 3
C4H8 cyclobutane rCH 1.091   1.102 0.011 1 6
CH4 Methane rCH 1.087 ±0.001 1.098 0.011 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.102 0.011 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.103 0.011 3 9
C6H12 Cyclohexane rCH 1.093   1.105 0.012 1 13
C2H5F fluoroethane rCH 1.090 ±0.007 1.102 0.012 2 7
CH3OCHO methyl formate rCH 1.086   1.098 0.012 1 5
C4H10O Ethoxy ethane rCH 1.090   1.102 0.012 4 12
C5H8O Cyclopentanone rCC 1.504   1.516 0.012 2 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.127 0.012 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.104 0.012 3 6
P2 Phosphorus diatomic rP#P 1.893   1.905 0.012 1 2
CH3CH2CHO Propanal rCH 1.115   1.127 0.012 3 10
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.101 0.012 4 10
C6H5OH phenol rCH 1.082   1.094 0.012 4 11
C10H8 Azulene rCH 1.084   1.097 0.013 4 14
N2 Nitrogen diatomic rN#N 1.098   1.110 0.013 1 2
C2H2 Acetylene rCH 1.063   1.076 0.013 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.141 0.013 1 2
BH3 boron trihydride rBH 1.190   1.203 0.013 1 2
C10H8 Azulene rCH 1.080   1.092 0.013 9 17
NO+ nitric oxide cation rN=O 1.066   1.078 0.013 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.104 0.013 2 5
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.108 0.013 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.205 0.013 2 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.046 0.013 1 4
CH3NO nitrosomethane rCH 1.092   1.105 0.013 1 5
HBr+ hydrogen bromide cation rHBr 1.448   1.461 0.013 1 2
C2 Carbon diatomic rC=C 1.243   1.256 0.013 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.104 0.013 1 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.098 0.013 1 2
HS+ sulfur monohydride cation rSH 1.374   1.388 0.013 1 2
CH3CHO Acetaldehyde rCH 1.086   1.099 0.013 2 5
HNCO Isocyanic acid rC=O 1.164   1.177 0.014 3 4
CH3CH2OH Ethanol rCH 1.088   1.102 0.014 1 5
C2H5N Aziridine rCH 1.083   1.097 0.014 3 5
C2H5F fluoroethane rCH 1.095 ±0.007 1.109 0.014 1 4
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.116 0.014 1 6
C2H5N Aziridine rCH 1.084   1.098 0.014 3 6
CH3CHO Acetaldehyde rCH 1.114   1.128 0.014 1 4
HCCl Chloromethylene rCH 1.119 ±0.036 1.133 0.014 1 3
CH2NN diazomethane rCH 1.075   1.089 0.014 1 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.150 0.014 1 2
HeH+ Helium hydride cation rHHe 0.790   0.804 0.014 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.102 0.014 4 6
C3H7SH 1-Propanethiol rCH 1.092   1.106 0.014 5 7
SiF silicon monofluoride rSiF 1.604   1.619 0.014 1 2
C6H5OH phenol rCH 1.084   1.098 0.014 2 9
H2O Water rOH 0.958 ±0.000 0.972 0.014 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.104 0.014 8 10
C3H3NO Oxazole rCH 1.073 ±0.001 1.088 0.014 5 8
CH2O2 Dioxirane rCH 1.090 ±0.002 1.105 0.014 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.113 0.014 1 6
C2H3Cl Ethene, chloro- rCH 1.079   1.093 0.014 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.097 0.014 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.436 0.015 1 2
C3H4 cyclopropene rCH 1.088   1.103 0.015 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.114 0.015 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.090 0.015 4 7
CH3CCH propyne rCH 1.060   1.075 0.015 3 4
C3H3NO Oxazole rCH 1.075 ±0.001 1.090 0.015 2 6
CH3CH2Cl Ethyl chloride rCH 1.086   1.101 0.015 2 7
SiH4 Silane rSiH 1.480 ±0.000 1.495 0.015 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.932 0.015 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.101 0.015 1 5
CHONH2 formamide rNH 1.001   1.016 0.015 3 6
CH2CHF Ethene, fluoro- rCH 1.082   1.097 0.015 1 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.274 0.016 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.093 0.016 2 5
C3H4 cyclopropene rCH 1.072   1.088 0.016 2 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.523 0.016 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.031 0.016 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.627 0.016 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.094 0.016 3 8
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.078 0.016 1 2
SF Monosulfur monofluoride rSF 1.599   1.616 0.016 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.116 0.016 3 8
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.101 0.016 2 4
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.645 0.016 1 2
C4H10O Ethoxy ethane rCH 1.100   1.116 0.016 2 6
C10H8 Azulene rCH 1.081   1.098 0.017 1 11
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.531 0.017 1 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.108 0.017 1 2
C10H8 Azulene rCH 1.083   1.100 0.017 5 15
CH3CHS Thioacetaldehyde rCH 1.089   1.106 0.017 1 4
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.343 0.017 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.071 0.017 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.613 0.017 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.527 0.017 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.099 0.017 2 8
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.515 0.017 1 2
CHONH2 formamide rNH 1.001   1.019 0.018 3 5
SiH3Cl chlorosilane rSiH 1.475   1.493 0.018 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.148 0.018 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.102 0.018 3 9
GeO Germanium monoxide rOGe 1.625   1.643 0.018 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.039 0.018 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.114 0.018 1 5
PS phosphorus sulfide rP=S 1.900   1.919 0.019 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.095 0.019 1 3
OH Hydroxyl radical rOH 0.970   0.988 0.019 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.609 0.019 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.111 0.019 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.948 0.019 1 2
HOBr Hypobromous acid rOH 0.961   0.980 0.019 1 2
C6H5OH phenol rCH 1.076   1.096 0.020 3 10
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.294 0.020 1 2
HS- mercapto anion rSH 1.343   1.363 0.020 1 2
B2 Boron diatomic rBB 1.590   1.610 0.020 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.118 0.020 3 5
SiH3F monofluorosilane rSiH 1.476   1.496 0.020 1 3
C4H4N2 1,3-Diazine rCH 1.079   1.099 0.020 3 9
SCl sulfur monochloride rSCl 1.975   1.996 0.020 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.087 0.020 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.660 0.021 1 2
PF2 Phosphorus difluoride rPF 1.579   1.600 0.021 1 2
NH2CONH2 Urea rNH 0.998   1.019 0.021 4 8
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.628 0.021 1 2
C2H3 vinyl rCH 1.085   1.106 0.021 2 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.114 0.021 1 3
BeH beryllium monohydride rBeH 1.343   1.364 0.022 1 2
H2 Hydrogen diatomic rHH 0.741   0.763 0.022 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.484 0.022 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.366 0.022 2 3
HS Mercapto radical rSH 1.341   1.363 0.022 1 2
OH- hydroxide anion rOH 0.964   0.986 0.022 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.548 0.023 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.338 0.024 1 2
HO2 Hydroperoxy radical rOH 0.971   0.995 0.024 1 3
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.038 0.025 1 2
PH phosphorus monohydride rPH 1.422   1.448 0.025 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.110 0.026 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.014 0.026 1 2
PO Phosphorus monoxide rP=O 1.476   1.502 0.026 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.451 0.027 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.086 0.027 1 3
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
C3O2 Carbon suboxide rC=O 1.146   1.173 0.027 2 4
MgH magnesium monohydride rMgH 1.730   1.757 0.027 1 2
CH3CH2OH Ethanol rCH 1.086   1.114 0.028 2 8
PF5 Phosphorus pentafluoride rPF 1.534   1.562 0.028 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.488 0.028 1 2
CH Methylidyne rCH 1.120   1.149 0.029 1 2
SiH2F2 difluorosilane rSiH 1.462   1.491 0.029 1 4
C3H5 Allyl radical rCH 1.069   1.099 0.030 1 2
C2H Ethynyl radical rCH 1.047   1.077 0.030 1 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.696 0.030 1 2
S2 Sulfur diatomic rS=S 1.889   1.920 0.031 1 2
C4H4N2 Pyridazine rCH 1.064   1.095 0.031 1 5
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.779 0.032 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.617 0.032 1 3
SSO Disulfur monoxide rS=O 1.456   1.489 0.033 1 2
SiH Silylidyne rSiH 1.520   1.553 0.033 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.121 0.033 2 5
Cl2+ chlorine diatomic cation rClCl 1.892   1.925 0.033 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.629 0.034 1 2
SSO Disulfur monoxide rS=S 1.884   1.918 0.034 2 3
BH Boron monohydride rBH 1.232   1.268 0.035 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.449 0.035 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.449 0.036 1 2
SO Sulfur monoxide rS=O 1.481   1.517 0.036 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.468 0.037 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.542 0.038 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.588 0.043 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.685 0.044 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.587 0.048 1 5
C4H8O2 Ethyl acetate rCO 1.448   1.497 0.049 5 6
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.460 0.056 1 4
CFCl chlorofluoromethylene rCCl 1.714   1.770 0.056 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.651 0.058 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.662 0.059 1 3
Li2 Lithium diatomic rLiLi 2.673   2.734 0.061 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.161 0.080 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.395 0.093 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.115 0.113 1 2
CaO Calcium monoxide rOCa 1.822   2.008 0.185 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.256 0.216 1 3
C4H10O Methyl propyl ether rCH 1.099   1.391 0.292 1 2
412 molecules.