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 SVWN/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.108 -0.422 5 13
Na2 Sodium diatomic rNaNa 3.079   2.972 -0.107 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.621 -0.052 1 2
NaLi lithium sodium rLiNa 2.889   2.838 -0.051 1 2
C6H5OCH3 Anisole rCO 1.399   1.352 -0.047 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.494 -0.042 1 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.227 -0.038 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.480 -0.036 4 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.741 -0.035 1 2
C5H9N Pentanenitrile rCC 1.478   1.445 -0.033 4 6
C5H6 Propellane rCC 1.596 ±0.005 1.563 -0.033 2 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.499 -0.032 1 2
C4H4N2 Succinonitrile rCC 1.561   1.530 -0.031 1 2
C6H5OCH3 Anisole rCO 1.433   1.403 -0.030 7 8
NaH sodium hydride rNaH 1.887 ±0.000 1.858 -0.029 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.478 -0.028 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.418 -0.027 7 8
C3H6O Propylene oxide rCC 1.513   1.487 -0.026 2 6
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.487 -0.025 2 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.446 -0.025 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.631 -0.024 1 2
C7H16 heptane rCC 1.534   1.510 -0.024 1 2
F2 Fluorine diatomic rFF 1.412   1.388 -0.024 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.103 -0.023 3 7
C5H8 Cyclopentene rCC 1.518   1.495 -0.023 2 4
CH3CH2CHO Propanal rCC 1.509   1.487 -0.022 2 3
C4H8O2 Ethyl acetate rCC 1.508   1.487 -0.021 1 2
FO Oxygen monofluoride rFO 1.354   1.333 -0.021 1 2
C4H4N2 Succinonitrile rCC 1.465   1.444 -0.021 1 3
HO2 Hydroperoxy radical rOO 1.331   1.310 -0.020 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.309 -0.020 1 4
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.395 -0.020 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.509 -0.020 7 10
CH3CH2CH2CH3 Butane rCC 1.531   1.512 -0.019 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.517 -0.019 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.497 -0.018 5 6
C2H2O2 Ethanedial rCC 1.526   1.508 -0.018 1 2
CH3CH2CHO Propanal rCC 1.523   1.505 -0.018 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.492 -0.018 2 3
C4H10O Ethoxy ethane rCC 1.517   1.499 -0.018 2 4
C4H4N2 1,3-Diazine rC:N 1.350   1.333 -0.017 3 5
C5H8 Ethenylcyclopropane rCC 1.475   1.459 -0.016 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.345 -0.016 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.395 -0.016 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.528 -0.016 3 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.549 -0.016 3 4
C5H6 Propellane rCC 1.525 ±0.002 1.510 -0.015 1 2
CH3OCHO methyl formate rCO 1.437   1.424 -0.013 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.450 -0.013 2 3
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.463 -0.012 3 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.404 -0.012 1 5
C10H8 Azulene rC:C 1.414   1.403 -0.011 7 9
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.486 -0.011 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.916 -0.010 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.495 -0.010 1 2
C5H5N Pyridine rC:C 1.400   1.390 -0.010 2 5
C4H10O Ethoxy ethane rCO 1.411   1.401 -0.010 1 2
CH2NN diazomethane rC=N 1.300   1.291 -0.009 1 2
C6H5OH phenol rCO 1.364   1.355 -0.009 1 7
CH2CHCH2CH3 1-Butene rCC 1.493   1.484 -0.009 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.519 -0.009 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.341 -0.009 1 4
C7H16 heptane rCH 1.121 ±0.007 1.113 -0.008 1 8
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.508 -0.008 10 13
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.107 -0.008 2 6
C3H3NO Oxazole rCO 1.370 ±0.002 1.362 -0.007 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.105 -0.007 1 5
LiOH lithium hydroxide rOH 0.969   0.962 -0.007 1 3
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.338 -0.007 1 2
HNO3 Nitric acid rNO 1.406   1.400 -0.006 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.111 -0.006 1 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.392 -0.006 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.748 -0.005 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.929 -0.005 1 2
C2H2O2 Ethanedial rCH 1.132   1.127 -0.005 1 3
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.402 -0.005 2 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.707 -0.005 2 6
C3H3NO Oxazole rCO 1.357 ±0.003 1.352 -0.005 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.920 -0.005 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.704 -0.005 1 3
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.928 -0.004 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.920 -0.004 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.254 -0.004 1 2
C10H8 Azulene rC:C 1.398   1.394 -0.004 1 3
As4 Arsenic tetramer rAsAs 2.435   2.431 -0.004 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.101 -0.004 1 7
C6H5OH phenol rC:C 1.398   1.395 -0.003 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.313 -0.003 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.594 -0.002 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.718 -0.002 2 5
C10H8 Azulene rC:C 1.405 ±0.001 1.403 -0.002 2 9
C3H6 Cyclopropane rCC 1.501   1.499 -0.002 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.107 -0.002 2 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.788 -0.002 1 3
CH3COCl Acetyl Chloride rCH 1.105   1.104 -0.001 2 5
CH2O2 Dioxirane rCO 1.388 ±0.004 1.387 -0.001 1 4
HCCl Chloromethylene rCCl 1.696 ±0.003 1.696 -0.001 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.345 0.000 2 3
CH3OCHO methyl formate rCO 1.334   1.334 0.000 2 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.875 0.000 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.736 0.000 1 2
O2 Oxygen diatomic rO=O 1.208   1.207 0.000 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.180 0.000 1 3
C10H8 naphthalene rC:C 1.410   1.410 0.000 2 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.510 0.001 2 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.768 0.001 1 4
C10H8 Azulene rC:C 1.484   1.485 0.001 7 8
NO Nitric oxide rN=O 1.154 ±0.000 1.155 0.001 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.696 0.001 1 3
O2+ diatomic oxygen cation rOO 1.116   1.118 0.002 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.765 0.002 1 3
C5H8 Ethenylcyclopropane rCH 1.099   1.101 0.002 1 6
LiOH lithium hydroxide rLiO 1.582   1.584 0.002 1 2
C2H Ethynyl radical rC#C 1.217   1.219 0.003 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.695 0.003 1 2
C5H5N Pyridine rC:C 1.390   1.393 0.003 3 5
CH3CH2CHO Propanal rCH 1.103   1.106 0.003 1 6
B2H6 Diborane rBH 1.320   1.323 0.003 1 3
CF Fluoromethylidyne rCF 1.276   1.279 0.003 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.228 0.003 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.191 0.004 1 3
NSe Nitrogen monoselenide rN=Se 1.652   1.656 0.004 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.333 0.005 2 6
N3 azide radical rNN 1.181   1.186 0.005 1 2
LiO lithium oxide rLiO 1.688   1.693 0.005 1 2
CCl2O Phosgene rCCl 1.737   1.742 0.006 2 3
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.278 0.006 1 2
BN boron nitride rB=N 1.325   1.331 0.006 1 2
H2CS Thioformaldehyde rC=S 1.611   1.617 0.006 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.682 0.006 1 2
CN Cyano radical rC#N 1.172   1.178 0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.025 0.006 2 6
C8H8 cubane rCH 1.097   1.104 0.007 1 9
BO boron monoxide rB=O 1.205   1.211 0.007 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.164 0.007 1 2
HOBr Hypobromous acid rBrO 1.834   1.841 0.007 2 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.571 0.007 1 2
B2H6 Diborane rBH 1.200   1.207 0.007 1 5
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.537 0.007 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.358 0.007 1 4
CH3COCl Acetyl Chloride rCCl 1.798   1.805 0.007 1 4
HClO4 perchloric acid rOH 0.980   0.987 0.007 3 6
NO+ nitric oxide cation rN=O 1.066   1.073 0.008 1 2
CCl2O Phosgene rC=O 1.177   1.184 0.008 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.036 0.008 1 2
C5H8O Cyclopentanone rCC 1.504   1.512 0.008 2 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.981 0.008 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.337 0.008 1 2
CH2CO Ketene rC=O 1.162   1.170 0.008 2 3
OCSe Carbonyl selenide rC=O 1.159   1.167 0.008 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.123 0.008 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.179 0.008 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.095 0.008 11 12
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.361 0.008 5 10
CH3CH2OH Ethanol rCH 1.098   1.107 0.009 1 6
CH3CH2CHO Propanal rCH 1.096   1.105 0.009 1 5
CH3CH2CHO Propanal rCH 1.105   1.114 0.009 2 8
CO Carbon monoxide rC#O 1.128 ±0.000 1.137 0.009 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.186 0.009 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.262 0.009 1 2
CH2NN diazomethane rN=N 1.139   1.148 0.009 2 3
C2H3Cl Ethene, chloro- rCH 1.090   1.099 0.009 1 4
BrO Bromine monoxide rOBr 1.718   1.727 0.010 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.657 0.010 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.707 0.010 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.605 0.010 1 2
CH2NH Methanimine rCH 1.103   1.113 0.010 1 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.339 0.010 1 3
C10H8 Azulene rC:C 1.377   1.387 0.010 5 7
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.110 0.010 3 6
CH2PH Phosphaethene rCH 1.090 ±0.015 1.100 0.010 1 3
BeO beryllium oxide rBe=O 1.331   1.341 0.010 1 2
Br2 Bromine diatomic rBrBr 2.281   2.292 0.011 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.478 0.011 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.102 0.011 3 9
LiCl lithium chloride rLiCl 2.021 ±0.000 2.031 0.011 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.484 0.011 1 3
HNCO Isocyanic acid rC=O 1.164   1.175 0.011 3 4
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.546 0.011 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.788 0.011 1 4
N2 Nitrogen diatomic rN#N 1.098   1.109 0.011 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.214 0.011 2 4
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.364 0.011 1 2
SiC silicon monocarbide rCSi 1.722   1.733 0.011 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.487 0.012 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.110 0.012 3 7
C6H12 Cyclohexane rCH 1.101   1.113 0.012 1 7
CH3CCH propyne rCH 1.096   1.108 0.012 1 5
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.104 0.012 2 7
C3H4N2 1H-Pyrazole rCH 1.082   1.094 0.012 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.102 0.012 1 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.100 0.012 2 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.565 0.012 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.099 0.012 1 7
C3H4N2 1H-Pyrazole rCH 1.083   1.095 0.012 5 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.105 0.012 4 8
CH2 Methylene rCH 1.085   1.097 0.012 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.178 0.012 1 2
C2H2 Acetylene rC#C 1.203   1.215 0.012 1 2
OH- hydroxide anion rOH 0.964   0.977 0.013 1 2
CH2CO Ketene rCH 1.083   1.096 0.013 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.093 0.013 3 4
BF3 Borane, trifluoro- rBF 1.307   1.320 0.013 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.624 0.013 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.108 0.014 4 10
CH3CHS Thioacetaldehyde rCH 1.098   1.112 0.014 2 6
C3H8 Propane rCH 1.096   1.110 0.014 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.104 0.014 1 3
C4H10O Ethoxy ethane rCH 1.092   1.106 0.014 4 10
CH3OCHO methyl formate rCH 1.101   1.115 0.014 3 8
CH3NO nitrosomethane rCH 1.094   1.108 0.014 1 4
C4H8 cyclobutane rCH 1.093   1.108 0.014 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.106 0.014 4 11
CH3CHS Thioacetaldehyde rCH 1.090   1.105 0.015 2 5
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.117 0.015 1 6
HCCl Chloromethylene rCH 1.119 ±0.036 1.134 0.015 1 3
C3H6 Cyclopropane rCH 1.083   1.098 0.015 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.097 0.015 2 5
C4H8 cyclobutane rCH 1.091   1.106 0.015 1 6
C6H12 Cyclohexane rCH 1.093   1.108 0.015 1 13
H2O Water rOH 0.958 ±0.000 0.973 0.015 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.282 0.015 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.107 0.015 3 9
C2H5F fluoroethane rCH 1.095 ±0.007 1.111 0.016 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.496 0.016 1 2
CH3CH2CHO Propanal rCH 1.115   1.131 0.016 3 10
CH3OCHO methyl formate rCH 1.086   1.102 0.016 1 5
PN Phosphorus mononitride rP#N 1.491   1.507 0.016 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.028 0.016 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.152 0.016 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.106 0.016 2 7
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.180 0.016 1 2
C4H10O Ethoxy ethane rCH 1.090   1.106 0.016 4 12
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.107 0.016 2 5
CH4 Methane rCH 1.087 ±0.001 1.103 0.016 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.109 0.017 3 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.108 0.017 2 6
C6H5OH phenol rCH 1.082   1.099 0.017 4 11
C10H8 Azulene rCH 1.084   1.101 0.017 4 14
C2H5N Aziridine rCH 1.084   1.101 0.017 3 6
C2H5N Aziridine rCH 1.083   1.100 0.017 3 5
CH3CHO Acetaldehyde rCH 1.114   1.131 0.017 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.106 0.017 4 10
CH2O2 Dioxirane rCH 1.090 ±0.002 1.107 0.017 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.116 0.017 1 6
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.338 0.017 1 2
C10H8 Azulene rCH 1.080   1.097 0.017 9 17
CHONH2 formamide rNH 1.001   1.018 0.017 3 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.116 0.017 2 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.103 0.018 1 2
C2H2 Acetylene rCH 1.063   1.081 0.018 1 3
P2 Phosphorus diatomic rP#P 1.893   1.911 0.018 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.108 0.018 8 10
C3H4 cyclopropene rCH 1.088   1.106 0.018 1 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.935 0.018 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.110 0.018 5 7
CH3CH2Cl Ethyl chloride rCH 1.090   1.108 0.018 1 3
CH3NO nitrosomethane rCH 1.092   1.110 0.018 1 5
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.792 0.018 1 2
CH3CHO Acetaldehyde rCH 1.086   1.104 0.018 2 5
CH3CH2OH Ethanol rCH 1.088   1.106 0.018 1 5
C6H5OH phenol rCH 1.084   1.102 0.018 2 9
C2 Carbon diatomic rC=C 1.243   1.261 0.019 1 2
CH3CCH propyne rCH 1.060   1.079 0.019 3 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.110 0.019 1 2
C4H10O Ethoxy ethane rCH 1.100   1.119 0.019 2 6
GeO Germanium monoxide rOGe 1.625   1.643 0.019 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.105 0.019 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.119 0.019 3 8
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.778 0.019 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.107 0.019 4 6
CH3CH2Cl Ethyl chloride rCH 1.086   1.105 0.019 2 7
CH2CHF Ethene, fluoro- rCH 1.082   1.101 0.019 1 4
CH2NN diazomethane rCH 1.075   1.094 0.019 1 4
C3H3NO Oxazole rCH 1.075 ±0.001 1.094 0.019 2 6
C2H3Cl Ethene, chloro- rCH 1.079   1.098 0.019 2 5
C3H3NO Oxazole rCH 1.073 ±0.001 1.093 0.019 5 8
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.115 0.019 1 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.095 0.019 4 7
HF+ hydrogen fluoride cation rHF 1.014   1.034 0.019 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.767 0.020 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.102 0.020 1 3
HOBr Hypobromous acid rOH 0.961   0.981 0.020 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.105 0.020 2 4
OH Hydroxyl radical rOH 0.970   0.990 0.020 1 2
CHONH2 formamide rNH 1.001   1.021 0.020 3 5
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.112 0.020 1 3
C3H4 cyclopropene rCH 1.072   1.093 0.021 2 4
BH3 boron trihydride rBH 1.190   1.211 0.021 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.103 0.021 2 8
CH2CHF Ethene, fluoro- rCH 1.077   1.098 0.021 2 5
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.098 0.021 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.347 0.021 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.099 0.021 3 8
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.518 0.021 1 2
C10H8 Azulene rCH 1.081   1.102 0.021 1 11
C10H8 Azulene rCH 1.083   1.104 0.021 5 15
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.529 0.022 1 2
AlC Aluminum carbide rC=Al 1.955   1.977 0.022 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.436 0.022 1 2
NH2CONH2 Urea rNH 0.998   1.020 0.022 4 8
CH3CHS Thioacetaldehyde rCH 1.089   1.111 0.022 1 4
CH3NHCH3 Dimethylamine rCH 1.084   1.106 0.022 3 9
CH3NH2 methyl amine rCH 1.093 ±0.000 1.115 0.022 1 3
H2Se Hydrogen selenide rSeH 1.460   1.482 0.022 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.121 0.023 3 5
SiH4 Silane rSiH 1.480 ±0.000 1.503 0.023 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.077 0.023 1 2
HeH+ Helium hydride cation rHHe 0.790   0.814 0.024 1 2
C6H5OH phenol rCH 1.076   1.100 0.024 3 10
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.538 0.024 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.101 0.024 1 3
C3O2 Carbon suboxide rC=O 1.146   1.170 0.024 2 4
GeH germylidene rGeH 1.588   1.612 0.024 1 2
HO2 Hydroperoxy radical rOH 0.971   0.995 0.024 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.535 0.024 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.103 0.024 3 9
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
SiH3F monofluorosilane rSiH 1.476   1.501 0.025 1 3
SiH3Cl chlorosilane rSiH 1.475   1.500 0.025 1 3
HS- mercapto anion rSH 1.343   1.369 0.025 1 2
BeH beryllium monohydride rBeH 1.343   1.368 0.025 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.665 0.026 1 2
PS phosphorus sulfide rP=S 1.900   1.926 0.026 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.318 0.026 1 2
C2H3 vinyl rCH 1.085   1.111 0.026 2 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.110 0.026 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.015 0.027 1 2
HS+ sulfur monohydride cation rSH 1.374   1.401 0.027 1 2
GeF Germanium monofluoride rFGe 1.745   1.773 0.027 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.634 0.027 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.656 0.028 1 2
MgH magnesium monohydride rMgH 1.730   1.757 0.028 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.303 0.028 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.372 0.028 2 3
CH3CH2OH Ethanol rCH 1.086   1.115 0.029 2 8
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.765 0.029 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.760 0.029 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.478 0.029 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.042 0.029 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.451 0.030 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.959 0.030 1 2
HS Mercapto radical rSH 1.341   1.371 0.030 1 2
C3O2 Carbon suboxide rC=C 1.251   1.281 0.030 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.081 0.030 1 2
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
CH Methylidyne rCH 1.120   1.151 0.031 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.557 0.032 1 3
SiH2F2 difluorosilane rSiH 1.462   1.494 0.033 1 4
PH phosphorus monohydride rPH 1.422   1.455 0.033 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.699 0.033 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.066 0.033 1 4
CFCl chlorofluoromethylene rCCl 1.714   1.748 0.034 1 3
C3H5 Allyl radical rCH 1.069   1.104 0.035 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.612 0.035 1 5
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.097 0.035 1 2
C4H4N2 Pyridazine rCH 1.064   1.100 0.036 1 5
C2H Ethynyl radical rCH 1.047   1.083 0.037 1 3
BH Boron monohydride rBH 1.232   1.269 0.037 1 2
S2 Sulfur diatomic rS=S 1.889   1.926 0.037 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.125 0.037 2 5
SO+ sulfur monoxide cation rO=S 1.424   1.461 0.037 1 2
H2 Hydrogen diatomic rHH 0.741   0.779 0.038 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.498 0.038 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.353 0.038 1 2
SiH Silylidyne rSiH 1.520   1.558 0.038 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.930 0.039 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.134 0.039 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.549 0.039 1 2
SF Monosulfur monofluoride rSF 1.599   1.639 0.039 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.895 0.040 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.099 0.040 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.695 0.041 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.108 0.041 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.503 0.041 1 2
PO Phosphorus monoxide rP=O 1.476   1.518 0.042 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.338 0.043 1 2
SSO Disulfur monoxide rS=S 1.884   1.928 0.044 2 3
Li2 Lithium diatomic rLiLi 2.673   2.717 0.044 1 2
SO Sulfur monoxide rS=O 1.481   1.528 0.046 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.643 0.047 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.693 0.047 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.497 0.049 5 6
SiH+ silicon monohydride cation rSiH 1.504   1.553 0.049 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.763 0.050 1 4
PF5 Phosphorus pentafluoride rPF 1.534   1.584 0.050 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.464 0.051 1 2
SSO Disulfur monoxide rS=O 1.456   1.508 0.051 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.182 0.052 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.467 0.053 1 2
SiH3F monofluorosilane rSiF 1.595   1.649 0.055 1 2
PF2 Phosphorus difluoride rPF 1.579   1.636 0.057 1 2
SiF silicon monofluoride rSiF 1.604   1.662 0.058 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.490 0.059 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.650 0.060 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.609 0.064 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.606 0.067 1 5
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.656 0.071 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.478 0.074 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.718 0.077 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.159 0.078 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.692 0.089 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.279 0.239 1 3
C4H10O Methyl propyl ether rCH 1.099   1.395 0.296 1 2
404 molecules.