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 B3LYPultrafine/6-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.097 -0.433 5 13
C5H10 2-Pentene, (E)- rCC 1.576   1.531 -0.045 11 15
CuH Copper monohydride rCuH 1.463   1.419 -0.043 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.206 -0.040 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.520 -0.040 3 5
NaF sodium fluoride rNaF 1.926 ±0.000 1.890 -0.035 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.092 -0.034 3 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.504 -0.032 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.441 -0.031 6 8
C2H2O2 Ethanedial rCH 1.132   1.109 -0.023 1 3
ScH Scandium monohydride rScH 1.775 ±0.000 1.753 -0.022 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.539 -0.022 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.090 -0.022 1 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.494 -0.020 3 9
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.097 -0.018 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
C5H6 Propellane rCC 1.596 ±0.005 1.580 -0.016 2 5
C9H8 Indene rCC 1.415 ±0.170 1.399 -0.016 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.095 -0.016 3 4
C4H5NO 3-Methylisoxazole rCC 1.514   1.498 -0.016 1 8
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.498 -0.015 9 10
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.490 -0.015 1 5
C4H8O2 Ethyl acetate rCH 1.105   1.090 -0.015 1 7
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.090 -0.014 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.096 -0.013 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.092 -0.013 2 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.355 -0.013 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.518 -0.013 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.432 -0.013 7 8
LiF lithium fluoride rLiF 1.564 ±0.000 1.551 -0.012 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.317 -0.012 1 4
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.540 -0.011 9 12
C5H9N Pentanenitrile rCC 1.478   1.467 -0.011 4 6
C4H4N2 1,3-Diazine rC:N 1.350   1.339 -0.011 3 5
C4H4N2 Succinonitrile rCC 1.561   1.550 -0.011 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.359 -0.011 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.421 -0.011 4 6
C5H8 Ethenylcyclopropane rCH 1.099   1.088 -0.011 1 6
LiOH lithium hydroxide rOH 0.969   0.959 -0.011 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.207 -0.010 2 5
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.457 -0.010 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.506 -0.009 4 5
B2H6 Diborane rBH 1.200   1.191 -0.009 1 5
F2 Fluorine diatomic rFF 1.412   1.403 -0.009 1 2
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
C10H8 Azulene rC:C 1.414   1.406 -0.009 7 9
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.522 -0.008 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.342 -0.008 1 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.510 -0.008 3 7
CH3ONO Methyl nitrite rCH 1.102   1.094 -0.008 1 4
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.467 -0.008 3 4
NaLi lithium sodium rLiNa 2.889   2.882 -0.007 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.338 -0.007 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.314 -0.007 1 2
CH2NN diazomethane rC=N 1.300   1.294 -0.006 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.519 -0.006 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.465 -0.006 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.308 -0.006 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.420 -0.006 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.084 -0.006 1 4
C5H5N Pyridine rC:C 1.400   1.394 -0.006 2 5
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.409 -0.006 1 2
As2 Arsenic diatomic rAs#As 2.103   2.097 -0.006 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.748 -0.006 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.410 -0.005 3 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.393 -0.005 1 3
C8H8 cubane rCH 1.097   1.092 -0.005 1 9
C3H6O Propylene oxide rCC 1.513   1.508 -0.005 2 6
MgO magnesium oxide rMgO 1.749   1.744 -0.005 1 2
C5H8 Cyclopentene rCC 1.518   1.513 -0.005 2 4
CH2NH Methanimine rCH 1.103   1.099 -0.004 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.476 -0.004 1 2
C3H4O Cyclopropanone rCC 1.575   1.571 -0.004 3 4
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
HS+ sulfur monohydride cation rSH 1.374   1.371 -0.003 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.429 -0.003 8 10
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.084 -0.003 11 12
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.494 -0.003 1 2
CH3CH2OH Ethanol rCH 1.098   1.095 -0.003 1 6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.505 -0.003 2 6
B2H6 Diborane rBH 1.320   1.317 -0.003 1 3
BeO beryllium oxide rBe=O 1.331   1.328 -0.003 1 2
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.088 -0.003 3 9
CH2PH Phosphaethene rCH 1.090 ±0.015 1.087 -0.003 1 3
CH3NO3 Methyl nitrate rCH 1.095   1.092 -0.003 5 8
NH2F monofluoroamine rNF 1.433   1.430 -0.003 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.262 -0.002 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.510 -0.002 2 5
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.090 -0.002 2 7
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.693 -0.002 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.884 -0.002 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.504 -0.002 1 2
HeH+ Helium hydride cation rHHe 0.790   0.788 -0.002 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.098 -0.002 3 6
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.544 -0.002 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.085 -0.002 1 7
CH2PH Phosphaethene rCH 1.090 ±0.015 1.088 -0.002 1 4
CH3CH2CHO Propanal rCH 1.096   1.095 -0.001 1 5
C3H4N2 1H-Pyrazole rCH 1.082   1.081 -0.001 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.691 -0.001 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.169 -0.001 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.708 -0.001 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.097 -0.001 3 7
C2H2O2 Ethanedial rCC 1.526   1.525 -0.001 1 2
C6H12 Cyclohexane rCH 1.101   1.100 -0.001 1 7
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.410 -0.001 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.118 -0.001 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.252 -0.001 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.082 -0.001 5 6
H2CSe Selenoformaldehyde rHC 1.090   1.090 -0.001 1 3
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.208 -0.001 1 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.087 -0.001 2 3
CH3CH2CHO Propanal rCH 1.115   1.115 0.000 3 10
CH3ONO Methyl nitrite rCH 1.090   1.090 0.000 1 3
CH3ONO Methyl nitrite rNO 1.398   1.398 0.000 2 6
CH3OCHO methyl formate rCH 1.101   1.101 0.000 3 8
C10H8 Azulene rC:C 1.405 ±0.001 1.404 0.000 2 9
CH3NO nitrosomethane rCH 1.094   1.094 0.000 1 4
CH3CHO Acetaldehyde rCH 1.114   1.114 0.000 1 4
CH3COCl Acetyl Chloride rC=O 1.187   1.187 0.000 1 3
BN boron nitride rB=N 1.325   1.325 0.000 1 2
C10H8 Azulene rC:C 1.398   1.398 0.000 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.524 0.000 1 3
C3H4N2 1H-Pyrazole rCH 1.080   1.080 0.000 3 4
CH2CO Ketene rCH 1.083   1.083 0.000 1 4
CH3NC methyl isocyanide rCH 1.094   1.094 0.000 1 4
NS+ nitrogen sulfide cation rNS 1.440   1.440 0.000 1 2
FO Oxygen monofluoride rFO 1.354   1.354 0.000 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.358 0.000 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.019 0.000 2 6
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
C4H4N2 Succinonitrile rCC 1.465   1.466 0.001 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.029 0.001 1 2
C6H5OH phenol rC:C 1.398   1.399 0.001 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.371 0.001 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.566 0.001 3 4
HO2 Hydroperoxy radical rOO 1.331   1.332 0.001 1 2
D2 Deuterium diatomic rDD 0.742   0.743 0.001 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.091 0.001 1 4
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.530 0.001 7 10
HD Deuterium hydride rDH 0.741   0.743 0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.095 0.002 4 8
HClO4 perchloric acid rOH 0.980   0.982 0.002 3 6
CH3CHS Thioacetaldehyde rCH 1.098   1.100 0.002 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.096 0.002 4 10
CH3CHS Thioacetaldehyde rCH 1.090   1.092 0.002 2 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.097 0.002 2 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.093 0.002 1 2
SiC silicon monocarbide rCSi 1.722   1.724 0.002 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.084 0.002 2 5
C4H6 Cyclobutene rCC 1.517   1.519 0.002 1 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.294 0.002 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.093 0.002 2 5
CN Cyano radical rC#N 1.172   1.174 0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.538 0.002 1 2
CH3ONO Methyl nitrite rCO 1.437   1.439 0.002 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.174 0.002 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.532 0.002 1 2
C4H8 cyclobutane rCH 1.093   1.096 0.002 1 5
C4H8O2 Ethyl acetate rCC 1.515   1.517 0.002 5 6
C2H2 Acetylene rC#C 1.203   1.205 0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.104 0.002 1 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.976 0.002 1 2
C3H8 Propane rCH 1.096   1.099 0.003 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.098 0.003 1 4
ClCN chlorocyanogen rC#N 1.161   1.163 0.003 2 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.088 0.003 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.093 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.095 0.003 4 11
CH3CH2CHO Propanal rCC 1.509   1.512 0.003 2 3
C6H8 1,4-Cyclohexadiene rCH 1.100   1.103 0.003 1 11
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.332 0.003 1 2
C4H6 Cyclobutene rCH 1.094   1.097 0.003 3 7
N3 azide radical rNN 1.181   1.184 0.003 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.391 0.003 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.091 0.003 5 6
CH3CH2CH2CH3 Butane rCC 1.531   1.534 0.003 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
LiOH lithium hydroxide rLiO 1.582   1.585 0.003 1 2
C4H10O Ethoxy ethane rCC 1.517   1.520 0.003 2 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.739 0.003 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.511 0.003 1 2
C2H2 Acetylene rCH 1.063   1.067 0.004 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.548 0.004 3 4
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.330 0.004 1 2
HNO3 Nitric acid rNO 1.406   1.410 0.004 1 2
C4H10O Ethoxy ethane rCH 1.092   1.096 0.004 4 10
PN Phosphorus mononitride rP#N 1.491   1.495 0.004 1 2
BH3 boron trihydride rBH 1.190   1.194 0.004 1 2
C3H6 Cyclopropane rCH 1.083   1.087 0.004 1 4
C10H8 Azulene rCH 1.084   1.088 0.004 4 14
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.103 0.004 2 6
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
F2O Difluorine monoxide rFO 1.405   1.409 0.004 1 2
C6H5OH phenol rCH 1.082   1.086 0.004 4 11
CH3OCHO methyl formate rCO 1.437   1.441 0.004 1 2
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
C4H6O Cyclobutanone rCC 1.556   1.560 0.004 3 5
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.680 0.004 1 2
C10H8 Azulene rCH 1.080   1.084 0.004 9 17
C4H6 Cyclobutene rCH 1.083   1.087 0.004 1 5
C4H10O Ethoxy ethane rCH 1.100   1.104 0.004 2 6
As4 Arsenic tetramer rAsAs 2.435   2.439 0.004 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.420 0.004 1 5
C6H12 Cyclohexane rCH 1.093   1.098 0.004 1 13
CH3NO nitrosomethane rCH 1.092   1.096 0.004 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.104 0.004 3 8
CCl2O Phosgene rC=O 1.177   1.181 0.004 1 2
BO boron monoxide rB=O 1.205   1.209 0.005 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.229 0.005 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.087 0.005 1 4
C2H5N Aziridine rCH 1.083   1.088 0.005 3 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.097 0.005 3 9
OCSe Carbonyl selenide rC=O 1.159   1.164 0.005 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.097 0.005 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.095 0.005 2 7
C3H7SH 1-Propanethiol rCH 1.090   1.095 0.005 8 10
C3H3NO Oxazole rCH 1.073 ±0.001 1.078 0.005 5 8
C4H10O Ethoxy ethane rCH 1.090   1.095 0.005 4 12
NO Nitric oxide rN=O 1.154 ±0.000 1.159 0.005 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.519 0.005 1 4
C6H5OH phenol rCH 1.084   1.089 0.005 2 9
O2+ diatomic oxygen cation rOO 1.116   1.121 0.005 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.100 0.005 1 2
C2H5N Aziridine rCH 1.084   1.089 0.005 3 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.080 0.005 2 6
C6H5OH phenol rCO 1.364   1.369 0.005 1 7
C2H5F fluoroethane rCH 1.091 ±0.007 1.096 0.005 2 6
CH2NN diazomethane rCH 1.075   1.080 0.005 1 4
C4H10O Ethoxy ethane rCO 1.411   1.416 0.005 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.068 0.005 4 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.468 0.005 2 3
C3H7SH 1-Propanethiol rCH 1.092   1.097 0.005 5 7
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.097 0.005 3 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.081 0.005 4 7
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.177 0.006 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.092 0.006 2 7
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.322 0.006 1 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.148 0.006 1 3
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.102 0.006 1 5
SiHCl3 Trichlorosilane rSiH 1.464   1.470 0.006 1 2
NF nitrogen fluoride rNF 1.317   1.323 0.006 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.208 0.006 2 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.534 0.006 1 3
C2H3Cl Ethene, chloro- rCH 1.079   1.085 0.006 2 5
CH3CCH propyne rCH 1.060   1.066 0.006 3 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.343 0.006 3 5
SiH4 Silane rSiH 1.480 ±0.000 1.486 0.006 1 2
C5H5N Pyridine rC:C 1.390   1.396 0.006 3 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.083 0.006 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.122 0.006 1 2
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
C4H4N2 1,3-Diazine rCH 1.082   1.088 0.006 2 8
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.718 0.007 1 5
SiH3Cl chlorosilane rSiH 1.475   1.482 0.007 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.096 0.007 4 10
CH3CHS Thioacetaldehyde rCH 1.089   1.096 0.007 1 4
C3H4 cyclopropene rCH 1.088   1.095 0.007 1 6
BeH beryllium monohydride rBeH 1.343   1.349 0.007 1 2
C10H8 naphthalene rC:C 1.410   1.417 0.007 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.099 0.007 1 3
O2 Oxygen diatomic rO=O 1.208   1.215 0.007 1 2
CH2NN diazomethane rN=N 1.139   1.146 0.007 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.184 0.007 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.659 0.007 1 2
NO+ nitric oxide cation rN=O 1.066   1.073 0.007 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.098 0.007 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.087 0.007 2 6
C10H8 Azulene rCH 1.083   1.090 0.007 5 15
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.094 0.008 1 5
H2CS Thioformaldehyde rC=S 1.611   1.618 0.008 1 2
C10H8 Azulene rCH 1.081   1.089 0.008 1 11
P2H4 Diphosphine rPH 1.417   1.425 0.008 1 3
CH3CH2OH Ethanol rCH 1.088   1.096 0.008 1 5
CH2CHF Ethene, fluoro- rCH 1.077   1.085 0.008 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.096 0.008 4 6
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.518 0.008 2 3
C3H6 Cyclopropane rCC 1.501   1.509 0.008 1 2
C3H4 cyclopropene rCH 1.072   1.080 0.008 2 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.561 0.008 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.533 0.008 1 3
N2 Nitrogen diatomic rN#N 1.098   1.105 0.008 1 2
CHONH2 formamide rNH 1.001   1.009 0.008 3 6
CH3OCHO methyl formate rCO 1.334   1.342 0.008 2 3
C4H8O2 Ethyl acetate rCO 1.345   1.353 0.008 2 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
BeF Beryllium monofluoride rBeF 1.361   1.369 0.008 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.087 0.009 3 8
C4H8O2 Ethyl acetate rC=O 1.203   1.212 0.009 2 4
BeS beryllium sulfide rBe=S 1.742   1.750 0.009 1 2
SiH3F monofluorosilane rSiH 1.476   1.485 0.009 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.189 0.009 1 3
P2H4 Diphosphine rPH 1.414   1.423 0.009 1 4
CH3ONO Methyl nitrite rN=O 1.182   1.191 0.009 6 7
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.416 0.009 2 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.353 0.009 2 3
CH2CO Ketene rC=O 1.162   1.171 0.009 2 3
CH3NHCH3 Dimethylamine rCH 1.098   1.107 0.009 3 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.138 0.010 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.338 0.010 2 6
LiO lithium oxide rLiO 1.688   1.698 0.010 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.324 0.010 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.095 0.010 1 5
C4H10O Propane, 2-methoxy- rCO 1.422   1.432 0.010 5 14
CHONH2 formamide rNH 1.001   1.011 0.010 3 5
C4H4N2 1,3-Diazine rCH 1.079   1.089 0.010 3 9
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.066 0.010 6 7
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.096 0.010 3 5
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.361 0.010 1 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.202 0.010 2 4
CH3CH2O Ethoxy radical rCH 1.086   1.096 0.010 1 4
CF Fluoromethylidyne rCF 1.276   1.287 0.011 1 2
H2O Water rOH 0.958 ±0.000 0.969 0.011 1 2
BF3 Borane, trifluoro- rBF 1.307   1.318 0.011 1 2
HNCO Isocyanic acid rC=O 1.164   1.174 0.011 3 4
C2H3 vinyl rCH 1.085   1.096 0.011 2 4
C6H5OH phenol rCH 1.076   1.087 0.011 3 10
P2 Phosphorus diatomic rP#P 1.893   1.904 0.011 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.095 0.011 3 9
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.177 0.011 2 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.517 0.012 1 2
NH Imidogen rNH 1.036   1.048 0.012 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.667 0.012 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.528 0.012 10 13
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.096 0.012 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.105 0.012 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.472 0.012 1 2
BS boron sulfide rBS 1.609   1.622 0.013 1 2
C4H6O Cyclobutanone rCC 1.527   1.540 0.013 2 3
CS carbon monosulfide rC#S 1.535   1.548 0.013 1 2
BH Boron monohydride rBH 1.232   1.245 0.013 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.470 0.013 2 5
HO2 Hydroperoxy radical rOH 0.971   0.984 0.013 1 3
CH Methylidyne rCH 1.120   1.133 0.013 1 2
OH Hydroxyl radical rOH 0.970   0.983 0.013 1 2
C2 Carbon diatomic rC=C 1.243   1.256 0.013 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.956 0.014 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.342 0.014 1 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.504 0.014 8 14
HOBr Hypobromous acid rOH 0.961   0.975 0.014 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.668 0.014 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.524 0.014 1 2
HS Mercapto radical rSH 1.341   1.355 0.014 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.407 0.014 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.416 0.014 1 4
PH phosphorus monohydride rPH 1.422   1.437 0.015 1 2
C3H7N Cyclopropylamine rCH 1.080   1.095 0.015 1 2
C10H8 Azulene rC:C 1.377   1.392 0.015 5 7
NH2CONH2 Urea rNH 0.998   1.013 0.015 4 8
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.290 0.015 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.376 0.015 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.290 0.015 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.752 0.016 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.790 0.016 1 2
C10H8 Azulene rC:C 1.484   1.500 0.016 7 8
HSe Selenium monohydride rSeH 1.475 ±0.010 1.491 0.016 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.934 0.016 1 2
CH3CH2OH Ethanol rCH 1.086   1.103 0.017 2 8
MgH+ magnesium monohydride cation rMgH 1.652   1.668 0.017 1 2
ClCN chlorocyanogen rCCl 1.629   1.646 0.017 1 2
BeCl beryllium monochloride rBeCl 1.797   1.814 0.017 1 2
SiH2F2 difluorosilane rSiH 1.462   1.478 0.017 1 4
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.029 0.017 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.521 0.017 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.934 0.017 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.664 0.017 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.729 0.017 2 6
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.479 0.017 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.552 0.017 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.095 0.018 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.515 0.018 1 2
SiH3F monofluorosilane rSiF 1.595   1.613 0.019 1 2
SiH Silylidyne rSiH 1.520   1.539 0.019 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.034 0.019 1 2
HS- mercapto anion rSH 1.343   1.362 0.019 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.874 0.019 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.844 0.019 1 2
AlC Aluminum carbide rC=Al 1.955   1.975 0.020 1 2
MgS magnesium sulfide rMgS 2.143   2.162 0.020 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.597 0.020 1 5
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.727 0.021 1 2
AlO Aluminum monoxide rAlO 1.618   1.639 0.021 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.373 0.021 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.530 0.021 2 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.628 0.021 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.279 0.021 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.896 0.021 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.445 0.021 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.109 0.021 2 5
C3H8O2 Methane, dimethoxy- rCO 1.382   1.404 0.022 1 4
SiF silicon monofluoride rSiF 1.604   1.626 0.022 1 2
C3H5 Allyl radical rCH 1.069   1.091 0.022 1 2
GeO Germanium monoxide rOGe 1.625   1.647 0.022 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.110 0.022 2 7
C4H4N2 Pyridazine rCH 1.064   1.086 0.022 1 5
HBr+ hydrogen bromide cation rHBr 1.448   1.471 0.022 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.952 0.022 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.742 0.022 2 5
AlBr Aluminum monobromide rAlBr 2.295   2.317 0.023 1 2
PS phosphorus sulfide rP=S 1.900   1.923 0.023 1 2
PO Phosphorus monoxide rP=O 1.476   1.499 0.023 1 2
OH- hydroxide anion rOH 0.964   0.987 0.023 1 2
GeF Germanium monofluoride rFGe 1.745   1.769 0.023 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.620 0.024 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.755 0.024 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.791 0.024 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.439 0.024 1 2
C3O2 Carbon suboxide rC=O 1.146   1.170 0.024 2 4
MgOH magnesium hydroxide rOH 0.940   0.964 0.024 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.815 0.025 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.378 0.025 5 10
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.191 0.025 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.744 0.025 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.664 0.025 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.539 0.025 1 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.579 0.025 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.509 0.025 4 11
MgH magnesium monohydride rMgH 1.730   1.755 0.025 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.532 0.025 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.789 0.025 1 3
AlH aluminum monohydride rAlH 1.648   1.673 0.025 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.951 0.026 1 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.616 0.026 1 2
H2Se Hydrogen selenide rSeH 1.460   1.486 0.026 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.621 0.026 1 2
AlS Aluminum sulfide rAlS 2.029   2.056 0.026 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.299 0.027 1 2
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.673 0.027 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.740 0.027 1 4
B2 Boron diatomic rBB 1.590   1.618 0.028 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.123 0.028 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.787 0.028 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.079 0.028 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.961 0.029 1 2
SF Monosulfur monofluoride rSF 1.599   1.629 0.029 1 2
CCl2O Phosgene rCCl 1.737   1.766 0.030 2 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.727 0.030 1 3
PF2 Phosphorus difluoride rPF 1.579   1.609 0.030 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.964 0.030 1 2
GeH germylidene rGeH 1.588   1.619 0.031 1 2
SSO Disulfur monoxide rS=O 1.456   1.487 0.031 1 2
C5H8O Cyclopentanone rCC 1.504   1.535 0.031 2 3
HCCl Chloromethylene rCCl 1.696 ±0.003 1.728 0.031 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.542 0.032 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.853 0.032 1 2
HOBr Hypobromous acid rBrO 1.834   1.866 0.032 2 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.065 0.032 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.629 0.033 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.810 0.033 1 4
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.446 0.034 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.054 0.034 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.455 0.034 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.092 0.034 12 13
SiHCl3 Trichlorosilane rSiCl 2.020   2.055 0.035 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.569 0.035 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.664 0.036 1 2
PO- phosphorus monoxide anion rOP 1.540   1.576 0.036 1 2
SO Sulfur monoxide rS=O 1.481   1.518 0.037 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.835 0.037 1 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.194 0.037 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.694 0.038 1 2
S2 Sulfur diatomic rS=S 1.889   1.927 0.038 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.704 0.038 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.650 0.038 1 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.712 0.039 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.470 0.039 1 2
SSO Disulfur monoxide rS=S 1.884   1.923 0.039 2 3
PF+ phosphorus monofluoride cation rFP 1.500   1.539 0.039 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.802 0.040 1 3
Br2 Bromine diatomic rBrBr 2.281   2.321 0.040 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.455 0.041 1 2
CCl2 dichloromethylene rCCl 1.711   1.753 0.041 1 2
BrO Bromine monoxide rOBr 1.718   1.759 0.041 1 2
CCl carbon monochloride rCCl 1.649   1.691 0.042 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.103 0.042 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.628 0.042 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.172 0.042 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.285 0.042 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.111 0.044 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.655 0.044 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.099 0.045 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.939 0.048 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.184 0.048 1 2
SCl sulfur monochloride rSCl 1.975   2.024 0.048 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.213 0.049 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.594 0.049 1 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.797 0.050 1 3
Li2 Lithium diatomic rLiLi 2.673   2.723 0.050 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.070 0.050 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.111 0.052 1 3
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.065 0.052 1 2
MgOH magnesium hydroxide rMgO 1.767   1.820 0.053 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.177 0.053 1 5
ClFO3 Perchloryl fluoride rCl=O 1.400   1.454 0.054 2 3
Cl2 Chlorine diatomic rClCl 1.988   2.042 0.054 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.596 0.057 1 5
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.465 0.061 1 4
KCl Potassium Chloride rKCl 2.667 ±0.000 2.730 0.064 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.710 0.069 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.517 0.069 5 6
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.673 0.070 1 3
CFCl chlorofluoromethylene rCCl 1.714   1.790 0.076 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.679 0.081 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.699 0.106 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.123 0.121 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.430 0.128 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.220 0.140 1 2
CaO Calcium monoxide rOCa 1.822   2.033 0.211 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.295 0.255 1 3
C4H10O Methyl propyl ether rCH 1.099   1.409 0.310 1 2
518 molecules.