National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at HSEh1PBE/6-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.096 -0.434 5 13
Cu2 Copper diatomic rCuCu 2.220   2.022 -0.198 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.630 -0.094 1 2
Si2 Silicon diatomic rSiSi 2.246   2.158 -0.088 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.663 -0.082 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.393 -0.079 6 8
C4H5N (E)-2-Butenenitrile rCC 1.432   1.358 -0.074 8 10
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.998 -0.053 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.509 -0.051 3 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.463 -0.050 1 8
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.501 -0.050 9 12
C5H10 2-Pentene, (E)- rCC 1.576   1.530 -0.046 11 15
C6H5OCH3 Anisole rCO 1.399   1.354 -0.045 1 7
C6H6 Fulvene rCH 1.130 ±0.030 1.087 -0.043 2 7
CuH Copper monohydride rCuH 1.463   1.420 -0.043 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.463 -0.042 1 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.205 -0.041 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.497 -0.039 1 5
NaF sodium fluoride rNaF 1.926 ±0.000 1.889 -0.037 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.432 -0.035 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.091 -0.035 3 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.053 -0.034 11 12
C5H9N Pentanenitrile rCC 1.478   1.444 -0.034 4 6
CH2O2 Dioxirane rOO 1.516 ±0.003 1.482 -0.033 4 5
C5H6 Propellane rCC 1.596 ±0.005 1.565 -0.031 2 5
C5H10 2-Pentene, (Z)- rCC 1.490   1.460 -0.030 8 14
C5H10 2-Pentene, (Z)- rCH 1.058   1.030 -0.028 12 13
C5H10 2-Pentene, (Z)- rCC 1.561   1.533 -0.028 1 5
C6H5OCH3 Anisole rCO 1.433   1.406 -0.027 7 8
CH3ONO Methyl nitrite rNO 1.398   1.373 -0.025 2 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.505 -0.025 1 2
F2 Fluorine diatomic rFF 1.412   1.388 -0.024 1 2
C2H2O2 Ethanedial rCH 1.132   1.109 -0.023 1 3
ScH Scandium monohydride rScH 1.775 ±0.000 1.752 -0.023 1 2
As4 Arsenic tetramer rAsAs 2.435   2.413 -0.022 1 2
C4H4N2 Succinonitrile rCC 1.561   1.539 -0.022 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.328 -0.022 3 5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.487 -0.021 2 6
C7H16 heptane rCH 1.121 ±0.007 1.100 -0.021 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.091 -0.021 1 5
NH2F monofluoroamine rNF 1.433   1.413 -0.020 1 2
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
HNO3 Nitric acid rNO 1.406   1.387 -0.019 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.310 -0.019 1 4
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.096 -0.019 2 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.513 -0.018 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.199 -0.018 2 5
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.352 -0.018 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.485 -0.017 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.094 -0.017 3 4
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.428 -0.017 7 8
CH3NH2 methyl amine rCN 1.471 ±0.003 1.455 -0.016 1 2
C3H4O Cyclopropanone rCC 1.575   1.559 -0.016 3 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.352 -0.016 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.510 -0.015 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.738 -0.015 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.249 -0.015 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.090 -0.015 1 7
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.400 -0.015 1 2
FO Oxygen monofluoride rFO 1.354   1.339 -0.015 1 2
HO2 Hydroperoxy radical rOO 1.331   1.316 -0.015 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.400 -0.015 3 4
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.335 -0.015 1 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.411 -0.015 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.384 -0.014 1 3
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.090 -0.014 1 7
LiOH lithium hydroxide rOH 0.969   0.955 -0.014 1 3
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.461 -0.014 3 4
F2O Difluorine monoxide rFO 1.405   1.391 -0.014 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.091 -0.014 2 5
N(CH3)3 Trimethylamine rCH 1.109   1.095 -0.014 2 8
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.484 -0.013 1 2
C10H8 Azulene rC:C 1.414   1.402 -0.013 7 9
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.308 -0.013 1 2
CH3COCH2CH3 2-Butanone rCC 1.531   1.518 -0.013 3 4
CH2NN diazomethane rC=N 1.300   1.288 -0.012 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.333 -0.012 1 2
C5H8 Cyclopentene rCC 1.518   1.507 -0.011 2 4
LiF lithium fluoride rLiF 1.564 ±0.000 1.553 -0.011 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.088 -0.011 1 6
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.400 -0.011 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.501 -0.011 2 5
CH3COCl Acetyl Chloride rCC 1.506   1.496 -0.010 1 2
HS+ sulfur monohydride cation rSH 1.374   1.364 -0.010 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.520 -0.010 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.699 -0.010 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.685 -0.010 1 3
CH3NO3 Methyl nitrate rNO 1.402   1.392 -0.010 1 4
MgO magnesium oxide rMgO 1.749   1.740 -0.009 1 2
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.683 -0.009 1 2
C5H5N Pyridine rC:C 1.400   1.391 -0.009 2 5
C7H16 heptane rCC 1.534   1.525 -0.009 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.556 -0.009 3 4
CH3ONO Methyl nitrite rCO 1.437   1.429 -0.008 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.516 -0.008 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.084 -0.008 1 3
C2H Ethynyl radical rC#C 1.217   1.208 -0.008 1 2
CH3ONO Methyl nitrite rCH 1.102   1.094 -0.008 1 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.538 -0.008 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.306 -0.008 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.164 -0.008 1 2
CH3OCHO methyl formate rCO 1.437   1.429 -0.008 1 2
BH+ boron monohydride cation rBH 1.215   1.207 -0.008 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.089 -0.008 5 6
C4H4N2 1,3-Diazine rCH 1.087   1.080 -0.007 1 7
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.935 -0.007 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.350 -0.007 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.363 -0.007 1 5
C6H6 Fulvene rC=C 1.349 ±0.002 1.342 -0.007 1 2
HeH+ Helium hydride cation rHHe 0.790   0.783 -0.007 1 2
B2H6 Diborane rBH 1.200   1.193 -0.007 1 5
C4H6 Cyclobutene rCC 1.517   1.510 -0.007 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.381 -0.006 1 4
C3H7SH 1-Propanethiol rCC 1.529   1.523 -0.006 7 10
CH2CHCH2CH3 1-Butene rCC 1.536   1.530 -0.006 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.470 -0.006 5 6
NS+ nitrogen sulfide cation rNS 1.440   1.434 -0.006 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.286 -0.006 1 2
NF nitrogen fluoride rNF 1.317   1.311 -0.006 1 2
BeO beryllium oxide rBe=O 1.331   1.325 -0.006 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.084 -0.006 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.085 -0.005 9 11
C4H10O Propane, 2-methoxy- rCH 1.095   1.090 -0.005 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.526 -0.005 1 2
C8H8 cubane rCH 1.097   1.092 -0.005 1 9
C6H5OH phenol rC:C 1.398   1.393 -0.005 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.510 -0.005 5 6
CH3CH2CHO Propanal rCC 1.509   1.504 -0.005 2 3
O2 Oxygen diatomic rO=O 1.208   1.203 -0.005 1 2
CH2NH Methanimine rCH 1.103   1.098 -0.005 1 3
CH3CH2CHO Propanal rCC 1.523   1.518 -0.005 1 2
C4H10O Ethoxy ethane rCO 1.411   1.406 -0.005 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.088 -0.004 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.085 -0.004 9 10
C4H10O Ethoxy ethane rCC 1.517   1.513 -0.004 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.510 -0.004 1 4
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
C6H6 Fulvene rC=C 1.355 ±0.004 1.351 -0.004 3 5
C4H8O2 Ethyl acetate rCC 1.508   1.504 -0.004 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.078 -0.004 2 8
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
O2+ diatomic oxygen cation rOO 1.116   1.112 -0.004 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.176 -0.004 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.401 -0.004 2 9
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
C10H8 Azulene rC:C 1.398   1.395 -0.003 1 3
C4H6O Cyclobutanone rCC 1.556   1.553 -0.003 3 5
C4H4N2 Succinonitrile rCC 1.465   1.462 -0.003 1 3
BN boron nitride rB=N 1.325   1.322 -0.003 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.199 -0.003 2 4
NSe Nitrogen monoselenide rN=Se 1.652   1.649 -0.003 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.087 -0.003 1 3
B2H6 Diborane rBH 1.320   1.317 -0.003 1 3
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.088 -0.003 3 9
SiC silicon monocarbide rCSi 1.722   1.719 -0.003 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.673 -0.003 1 2
PH+ phosphorus monohydride cation rPH 1.435   1.433 -0.003 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.092 -0.003 5 8
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.250 -0.003 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.089 -0.003 2 7
C5H8 Ethenylcyclopropane rCC 1.475   1.473 -0.002 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.098 -0.002 3 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.016 -0.002 2 6
N3 azide radical rNN 1.181   1.179 -0.002 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.468 -0.002 1 5
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.709 -0.002 1 5
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.266 -0.002 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.526 -0.002 1 3
SiN Silicon nitride rSiN 1.575   1.573 -0.002 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.478 -0.002 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.027 -0.002 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.088 -0.002 1 4
CH3COCl Acetyl Chloride rC=O 1.187   1.185 -0.002 1 3
HCCl Chloromethylene rCH 1.119 ±0.036 1.117 -0.002 1 3
HClO4 perchloric acid rOH 0.980   0.978 -0.002 3 6
NO Nitric oxide rN=O 1.154 ±0.000 1.152 -0.002 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.972 -0.002 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.314 -0.002 1 3
CN Cyano radical rC#N 1.172   1.170 -0.001 1 2
CH3CH2CHO Propanal rCH 1.115   1.114 -0.001 3 10
CP Carbon monophosphide rC#P 1.562   1.561 -0.001 1 2
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.208 -0.001 1 6
MgF Magnesium monofluoride rMgF 1.750   1.749 -0.001 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.097 -0.001 3 7
C6H6 Fulvene rCC 1.470 ±0.004 1.469 -0.001 1 3
C5H10 2-Pentene, (E)- rCC 1.484   1.483 -0.001 4 11
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.509 -0.001 2 3
C6H12 Cyclohexane rCH 1.101   1.100 -0.001 1 7
CH3ONO Methyl nitrite rCH 1.090   1.089 -0.001 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.090 -0.001 1 3
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.087 -0.001 2 3
CH3OCHO methyl formate rCH 1.101   1.100 -0.001 3 8
PN Phosphorus mononitride rP#N 1.491   1.490 -0.001 1 2
CH3COCH2CH3 2-Butanone rCH 1.095   1.094 -0.001 4 9
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.406 -0.001 2 3
CH3CHO Acetaldehyde rCH 1.114   1.113 -0.001 1 4
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.352 0.000 1 2
CH3CCH propyne rCH 1.096   1.096 0.000 1 5
CH3NO nitrosomethane rCH 1.094   1.094 0.000 1 4
CH3NC methyl isocyanide rCH 1.094   1.094 0.000 1 4
CH2CO Ketene rCH 1.083   1.082 0.000 1 4
C3H6 Cyclopropane rCC 1.501   1.501 0.000 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.345 0.000 2 3
C6H5OH phenol rCO 1.364   1.364 0.000 1 7
C3H6O Propylene oxide rCC 1.513   1.513 0.000 2 6
H2CS Thioformaldehyde rC=S 1.611   1.611 0.000 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.463 0.000 2 3
CH3OCHO methyl formate rCO 1.334   1.334 0.000 2 3
CH3COCH2CH3 2-Butanone rCH 1.091   1.091 0.000 1 6
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.329 0.000 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.080 0.001 3 9
CH3COCH2CH3 2-Butanone rCH 1.096   1.097 0.001 1 7
CH3COCH2CH3 2-Butanone rCH 1.093   1.094 0.001 4 10
ClCN chlorocyanogen rC#N 1.161   1.161 0.001 2 3
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.171 0.001 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.394 0.001 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.791 0.001 1 3
OCSe Carbonyl selenide rC=O 1.159   1.160 0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.094 0.001 4 8
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.001 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.713 0.001 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.095 0.001 4 10
C6H8 1,4-Cyclohexadiene rCH 1.100   1.102 0.002 1 11
C2H2 Acetylene rC#C 1.203   1.204 0.002 1 2
P2 Phosphorus diatomic rP#P 1.893   1.895 0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.092 0.002 2 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.092 0.002 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.555 0.002 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.084 0.002 2 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.097 0.002 2 6
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.182 0.002 1 3
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.274 0.002 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
D2 Deuterium diatomic rDD 0.742   0.743 0.002 1 2
C3H8 Propane rCH 1.096   1.098 0.002 1 4
HD Deuterium hydride rDH 0.741   0.743 0.002 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.093 0.002 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.117 0.002 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.144 0.002 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.092 0.002 1 2
C4H8 cyclobutane rCH 1.093   1.095 0.002 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.094 0.002 4 11
C2H5F fluoroethane rCH 1.095 ±0.007 1.097 0.002 1 4
BO boron monoxide rB=O 1.205   1.207 0.002 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.353 0.002 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.168 0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.104 0.002 1 6
CH2NN diazomethane rN=N 1.139   1.141 0.002 2 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.340 0.002 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.091 0.003 5 6
CCl2O Phosgene rC=O 1.177   1.179 0.003 1 2
C4H6 Cyclobutene rCH 1.094   1.097 0.003 3 7
NO+ nitric oxide cation rN=O 1.066   1.068 0.003 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.094 0.003 2 5
HCl+ hydrogen chloride cation rHCl 1.315   1.317 0.003 1 2
NH+ imidogen cation rNH 1.070 ±0.001 1.073 0.003 1 2
C4H10O Ethoxy ethane rCH 1.092   1.095 0.003 4 10
C3H4O Methylketene rCH 1.083   1.086 0.003 2 5
C10H8 naphthalene rC:C 1.410   1.413 0.003 2 3
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.356 0.003 5 10
C4H6O Cyclobutanone rCC 1.527   1.530 0.003 2 3
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.828 0.003 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.088 0.003 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.340 0.003 3 5
C6H5OH phenol rCH 1.082   1.085 0.003 4 11
CH3OCHO methyl formate rCH 1.086   1.090 0.004 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.103 0.004 1 6
C10H8 Azulene rCH 1.084   1.088 0.004 4 14
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.103 0.004 2 6
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.016 0.004 1 2
CH3NO nitrosomethane rCH 1.092   1.096 0.004 1 5
C6H5OH phenol rCH 1.084   1.088 0.004 2 9
C6H12 Cyclohexane rCH 1.093   1.097 0.004 1 13
C4H6 Cyclobutene rCH 1.083   1.087 0.004 1 5
C2H2 Acetylene rCH 1.063   1.067 0.004 1 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.928 0.004 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.096 0.004 3 9
C10H8 Azulene rCH 1.080   1.084 0.004 9 17
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
C4H10O Ethoxy ethane rCH 1.100   1.104 0.004 2 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.555 0.004 3 6
C2H5F fluoroethane rCC 1.505 ±0.007 1.509 0.004 1 2
CF Fluoromethylidyne rCF 1.276   1.280 0.004 1 2
C4H10O Ethoxy ethane rCH 1.090   1.094 0.004 4 12
C2H5F fluoroethane rCH 1.091 ±0.007 1.095 0.004 2 6
C2H5N Aziridine rCH 1.083   1.087 0.004 3 5
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.929 0.004 1 4
C6H6 Fulvene rCH 1.080 ±0.005 1.084 0.004 5 11
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.104 0.004 3 8
CH3ONO Methyl nitrite rN=O 1.182   1.186 0.004 6 7
CH2CHF Ethene, fluoro- rCH 1.082   1.086 0.004 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.717 0.004 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.097 0.005 3 6
LiNH2 lithium amide rLiN 1.736 ±0.003 1.741 0.005 1 2
N2 Nitrogen diatomic rN#N 1.098   1.102 0.005 1 2
ClCN chlorocyanogen rCCl 1.629   1.634 0.005 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.078 0.005 5 8
BeS beryllium sulfide rBe=S 1.742   1.746 0.005 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.208 0.005 2 4
C2H5N Aziridine rCH 1.084   1.089 0.005 3 6
LiOH lithium hydroxide rLiO 1.582   1.587 0.005 1 2
CH2NN diazomethane rCH 1.075   1.080 0.005 1 4
C4H4N2 1,3-Diazine rC:N 1.328   1.333 0.005 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.080 0.005 2 6
C6H6 Fulvene rCH 1.078 ±0.005 1.083 0.005 3 9
C3H3NO Oxazole rCH 1.075 ±0.001 1.080 0.005 4 7
BF Boron monofluoride rBF 1.267 ±0.000 1.272 0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.498 0.005 2 3
CHClCCl2 Trichloroethylene rCCl 1.720   1.725 0.005 2 5
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.772 0.005 1 4
CH3COCH2CH3 2-Butanone rCC 1.512   1.517 0.005 2 3
CH2CO Ketene rC=O 1.162   1.167 0.005 2 3
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.349 0.005 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.182 0.005 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.703 0.006 1 3
P2H4 Diphosphine rPH 1.417   1.423 0.006 1 3
CHONH2 formamide rNH 1.001   1.007 0.006 3 6
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.095 0.006 4 10
CH3CH2Cl Ethyl chloride rCH 1.086   1.092 0.006 2 7
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.042 0.006 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.602 0.006 1 2
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
C2H3Cl Ethene, chloro- rCH 1.079   1.085 0.006 2 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.096 0.006 1 3
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.102 0.006 1 5
NaH sodium hydride rNaH 1.887 ±0.000 1.893 0.006 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.940 0.006 1 2
NO3 Nitrogen trioxide rNO 1.238   1.244 0.006 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.524 0.006 3 7
BH3 boron trihydride rBH 1.190   1.196 0.006 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.083 0.006 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.089 0.006 1 3
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.069 0.006 4 5
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.335 0.006 1 3
C3H4 cyclopropene rCH 1.088   1.095 0.007 1 6
CH3CCH propyne rCH 1.060   1.067 0.007 3 4
CH3CHS Thioacetaldehyde rCH 1.089   1.096 0.007 1 4
HNCO Isocyanic acid rC=O 1.164   1.170 0.007 3 4
C5H5N Pyridine rC:C 1.390   1.397 0.007 3 5
H2O Water rOH 0.958 ±0.000 0.965 0.007 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.084 0.007 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.099 0.007 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.135 0.007 1 2
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
C4H6 Methylenecyclopropane rCC 1.457   1.464 0.007 2 5
CH3COCH2CH3 2-Butanone rCH 1.093   1.100 0.007 3 12
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.199 0.007 2 4
P2H4 Diphosphine rPH 1.414   1.421 0.007 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.093 0.007 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.095 0.007 4 6
NH Imidogen rNH 1.036   1.043 0.007 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.087 0.007 2 6
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.781 0.007 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.771 0.007 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.084 0.007 2 5
C10H8 Azulene rCH 1.083   1.090 0.007 5 15
C3H4 cyclopropene rCH 1.072   1.079 0.007 2 4
BF3 Borane, trifluoro- rBF 1.307   1.314 0.007 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.532 0.007 1 3
C10H8 Azulene rCH 1.081   1.089 0.008 1 11
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.812 0.008 8 9
CS carbon monosulfide rC#S 1.535   1.543 0.008 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.744 0.008 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
SiHCl3 Trichlorosilane rSiH 1.464   1.472 0.008 1 2
BS boron sulfide rBS 1.609   1.617 0.008 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.303 0.008 1 2
CHONH2 formamide rNH 1.001   1.009 0.008 3 5
CrH Chromium hydride rHCr 1.655 ±0.001 1.663 0.008 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.488 0.008 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.086 0.008 3 8
C10H8 Azulene rC:C 1.484   1.492 0.008 7 8
BeF Beryllium monofluoride rBeF 1.361   1.369 0.008 1 2
DO Hydroxyl-d rDO 0.970   0.978 0.009 1 2
SiH3Cl chlorosilane rSiH 1.475   1.484 0.009 1 3
OH Hydroxyl radical rOH 0.970   0.979 0.009 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.656 0.009 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.107 0.009 3 5
HO2 Hydroperoxy radical rOH 0.971   0.980 0.009 1 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.284 0.009 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.175 0.009 2 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.284 0.009 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.094 0.009 1 5
MgS magnesium sulfide rMgS 2.143   2.152 0.009 1 2
PS phosphorus sulfide rP=S 1.900   1.909 0.009 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.808 0.010 1 4
C3H7SH 1-Propanethiol rCH 1.090   1.100 0.010 8 10
HS Mercapto radical rSH 1.341   1.350 0.010 1 2
C2H3 vinyl rCH 1.085   1.095 0.010 2 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.519 0.010 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.096 0.010 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.507 0.010 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.617 0.010 1 2
CCl2O Phosgene rCCl 1.737   1.746 0.010 2 3
C6H5OH phenol rCH 1.076   1.086 0.010 3 10
DS Mercapto-d rSD 1.341   1.350 0.010 1 2
HOBr Hypobromous acid rOH 0.961   0.971 0.010 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.096 0.010 3 5
NO- nitric oxide anion rN=O 1.258 ±0.010 1.268 0.010 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.337 0.010 1 2
SiH3F monofluorosilane rSiH 1.476   1.486 0.010 1 3
C3H4O Methylketene rCH 1.083   1.093 0.010 3 6
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.665 0.010 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.095 0.011 3 9
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.067 0.011 6 7
C2 Carbon diatomic rC=C 1.243   1.253 0.011 1 2
LiO lithium oxide rLiO 1.688   1.699 0.011 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.484 0.011 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
Br2 Bromine diatomic rBrBr 2.281   2.292 0.011 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.486 0.011 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.096 0.012 1 2
PH phosphorus monohydride rPH 1.422   1.434 0.012 1 2
C10H8 Azulene rC:C 1.377   1.389 0.012 5 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.428 0.012 1 5
CH Methylidyne rCH 1.120   1.132 0.012 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.091 0.012 1 9
AlS Aluminum sulfide rAlS 2.029   2.041 0.012 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.169 0.012 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.455 0.012 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.929 0.012 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.652 0.012 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.474 0.012 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.436 0.012 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.708 0.012 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.547 0.012 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.942 0.013 1 2
NH2CONH2 Urea rNH 0.998   1.010 0.013 4 8
HOBr Hypobromous acid rBrO 1.834   1.847 0.013 2 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.772 0.013 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.930 0.013 1 2
BeCl beryllium monochloride rBeCl 1.797   1.810 0.013 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.590 0.013 1 5
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.374 0.013 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.659 0.013 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.028 0.014 1 2
BeH beryllium monohydride rBeH 1.343   1.356 0.014 1 2
AlN Aluminum nitride rN#Al 1.786   1.800 0.014 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.824 0.014 1 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.109 0.014 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.791 0.014 1 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.474 0.014 1 2
GeO Germanium monoxide rOGe 1.625   1.639 0.014 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.889 0.014 1 2
C3H7N Cyclopropylamine rCH 1.080   1.095 0.015 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.869 0.015 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.789 0.015 1 3
AlC Aluminum carbide rC=Al 1.955   1.970 0.015 1 2
HS- mercapto anion rSH 1.343   1.358 0.015 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.066 0.015 1 2
AlO Aluminum monoxide rAlO 1.618   1.633 0.015 1 2
SiH3F monofluorosilane rSiF 1.595   1.610 0.015 1 2
GeF Germanium monofluoride rFGe 1.745   1.761 0.015 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.464 0.016 1 2
PO Phosphorus monoxide rP=O 1.476   1.492 0.016 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.837 0.016 1 2
CH3CH2OH Ethanol rCH 1.086   1.103 0.017 2 8
OH- hydroxide anion rOH 0.964   0.981 0.017 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.748 0.017 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.524 0.017 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.483 0.017 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.521 0.017 1 2
BH Boron monohydride rBH 1.232   1.250 0.017 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.071 0.017 1 2
SiF silicon monofluoride rSiF 1.604   1.622 0.018 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.737 0.018 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.534 0.018 10 13
NH3BF3 Amminetrifluoroboron rBN 1.673   1.691 0.018 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.646 0.018 1 2
SiH2F2 difluorosilane rSiH 1.462   1.480 0.018 1 4
SF Monosulfur monofluoride rSF 1.599   1.618 0.018 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.433 0.018 1 2
SiH Silylidyne rSiH 1.520   1.539 0.019 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.823 0.019 5 8
C4H10O Propane, 2-methoxy- rCO 1.422   1.441 0.019 5 14
S2 Sulfur diatomic rS=S 1.889   1.908 0.019 1 2
PF phosphorus monofluoride rFP 1.593   1.612 0.019 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.052 0.019 1 4
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.782 0.020 1 3
SSO Disulfur monoxide rS=S 1.884   1.904 0.020 2 3
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.616 0.020 1 3
C3O2 Carbon suboxide rC=O 1.146   1.166 0.020 2 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.156 0.020 1 2
MgOH magnesium hydroxide rOH 0.940   0.960 0.020 1 3
MgH+ magnesium monohydride cation rMgH 1.652   1.672 0.020 1 2
PCl phosphorus chloride rPCl 2.018   2.038 0.021 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.109 0.021 2 7
N(CH3)3 Trimethylamine rCH 1.088   1.109 0.021 2 5
SiF4 Silicon tetrafluoride rSiF 1.554   1.575 0.021 1 2
C3H5 Allyl radical rCH 1.069   1.090 0.021 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.913 0.021 1 2
SSO Disulfur monoxide rS=O 1.456   1.478 0.021 1 2
C2H Ethynyl radical rCH 1.047   1.068 0.021 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.612 0.021 1 2
CCl2 dichloromethylene rCCl 1.711   1.733 0.021 1 2
H2Se Hydrogen selenide rSeH 1.460   1.482 0.022 1 2
C4H4N2 Pyridazine rCH 1.064   1.086 0.022 1 5
SiHCl3 Trichlorosilane rSiCl 2.020   2.042 0.022 1 3
C5H8O Cyclopentanone rCC 1.504   1.526 0.022 2 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.537 0.022 1 3
AlH+ aluminum monohydride cation rAlH 1.602   1.625 0.023 1 2
PF2 Phosphorus difluoride rPF 1.579   1.602 0.023 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.537 0.023 3 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.111 0.024 1 2
SCl sulfur monochloride rSCl 1.975   1.999 0.024 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.037 0.025 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.013 0.025 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.083 0.025 1 3
C3O2 Carbon suboxide rC=C 1.251   1.276 0.025 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.955 0.025 2 3
SO Sulfur monoxide rS=O 1.481   1.507 0.025 1 2
BrO Bromine monoxide rOBr 1.718   1.743 0.026 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.087 0.026 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.440 0.026 1 2
GeH germylidene rGeH 1.588   1.614 0.026 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.638 0.026 1 3
CCl carbon monochloride rCCl 1.649   1.675 0.026 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.093 0.026 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.046 0.026 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.150 0.026 1 5
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.190 0.027 1 2
B2 Boron diatomic rBB 1.590   1.617 0.027 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.439 0.027 1 2
PO- phosphorus monoxide anion rOP 1.540   1.567 0.027 1 2
AlH aluminum monohydride rAlH 1.648   1.675 0.027 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.448 0.027 1 2
MgH magnesium monohydride rMgH 1.730   1.757 0.027 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.538 0.027 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.638 0.027 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.749 0.028 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.614 0.029 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.563 0.029 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.685 0.029 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.777 0.030 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.160 0.030 1 2
MgCl magnesium monochloride rMgCl 2.199   2.230 0.031 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.697 0.031 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.462 0.031 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.533 0.033 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.675 0.034 1 3
NaLi lithium sodium rLiNa 2.889   2.924 0.035 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.631 0.036 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.057 0.036 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.583 0.038 1 4
KH Potassium hydride rKH 2.243 ±0.001 2.281 0.038 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.438 0.038 2 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.583 0.044 1 5
MgOH magnesium hydroxide rMgO 1.767   1.811 0.044 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.649 0.046 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.450 0.046 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.738 0.049 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.716 0.049 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.767 0.053 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.653 0.055 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.029 0.062 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.510 0.062 5 6
Li2 Lithium diatomic rLiLi 2.673   2.754 0.081 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.060 0.084 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.685 0.092 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.409 0.108 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.621 0.108 9 10
CaH Calcium monohydride rCaH 2.003 ±0.000 2.118 0.116 1 2
CaCl calcium monochloride rClCa 2.437   2.554 0.118 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.209 0.128 1 2
CaO Calcium monoxide rOCa 1.822   2.020 0.198 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.278 0.238 1 3
C4H10O Methyl propyl ether rCH 1.099   1.400 0.301 1 2
576 molecules.