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 CCD/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.100 -0.430 5 13
CuF Copper monofluoride rCuF 1.745 ±0.000 1.649 -0.096 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.711 -0.063 1 2
LiOH lithium hydroxide rLiO 1.582   1.538 -0.043 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.204 -0.042 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.090 -0.040 2 7
NaF sodium fluoride rNaF 1.926 ±0.000 1.889 -0.037 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.527 -0.037 1 2
GeF Germanium monofluoride rFGe 1.745   1.714 -0.032 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.096 -0.030 3 7
C2H2O2 Ethanedial rCH 1.132   1.102 -0.030 1 3
C2H Ethynyl radical rC#C 1.217   1.193 -0.024 1 2
CN Cyano radical rC#N 1.172   1.148 -0.024 1 2
C7H16 heptane rCH 1.121 ±0.007 1.102 -0.019 1 8
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.714 -0.017 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.529 -0.017 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.101 -0.016 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.100 -0.015 2 6
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.097 -0.014 3 4
NO Nitric oxide rN=O 1.154 ±0.000 1.140 -0.013 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.094 -0.011 1 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.549 -0.011 3 5
C5H8 Ethenylcyclopropane rCH 1.099   1.089 -0.010 1 6
LiNH2 lithium amide rLiN 1.736 ±0.003 1.726 -0.010 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.766 -0.009 1 2
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.702 -0.009 1 5
CH3CHO Acetaldehyde rCH 1.114   1.106 -0.008 1 4
HeH+ Helium hydride cation rHHe 0.790   0.782 -0.008 1 2
C9H8 Indene rCC 1.415 ±0.170 1.407 -0.008 1 2
C8H8 cubane rCH 1.097   1.090 -0.007 1 9
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
CH3ONO Methyl nitrite rCH 1.102   1.096 -0.006 1 4
CH3CH2CHO Propanal rCH 1.103   1.097 -0.006 1 6
LiO lithium oxide rLiO 1.688   1.683 -0.005 1 2
C2H2O2 Ethanedial rCC 1.526   1.522 -0.004 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.087 -0.004 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.325 -0.004 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.087 -0.004 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.533 -0.003 1 5
H2CSe Selenoformaldehyde rHC 1.090   1.087 -0.003 1 3
CH3CH2CHO Propanal rCH 1.105   1.102 -0.003 2 8
CH2PH Phosphaethene rCH 1.090 ±0.015 1.087 -0.003 1 3
C6H6 Fulvene rC=C 1.349 ±0.002 1.346 -0.002 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.088 -0.002 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.113 -0.002 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.088 -0.002 1 4
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.090 -0.002 2 7
B2H6 Diborane rBH 1.200   1.198 -0.002 1 5
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.664 -0.001 1 2
CH3CH2OH Ethanol rCH 1.098   1.097 -0.001 1 6
CH2 Methylene rCH 1.085   1.085 0.000 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.095 0.000 2 6
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.091 0.000 3 9
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.085 0.000 1 2
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
CH3NO nitrosomethane rCH 1.094   1.095 0.001 1 4
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.707 0.001 1 2
CH2CO Ketene rCH 1.083   1.084 0.001 1 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.737 0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
B2H6 Diborane rBH 1.320   1.322 0.002 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.093 0.002 2 5
CH3NC methyl isocyanide rCH 1.094   1.096 0.002 1 4
C10H8 Azulene rC:C 1.414   1.417 0.002 7 9
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.104 0.002 1 6
CH3CHS Thioacetaldehyde rCH 1.089   1.091 0.002 1 4
CH3ONO Methyl nitrite rCH 1.090   1.092 0.002 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.077 0.002 2 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.098 0.003 1 4
CuH Copper monohydride rCuH 1.463   1.465 0.003 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 4 7
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
CH3CCH propyne rCH 1.096   1.099 0.003 1 5
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
C6H5OCH3 Anisole rCO 1.399   1.402 0.003 1 7
CH3CHS Thioacetaldehyde rCH 1.098   1.102 0.004 2 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.086 0.004 2 5
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
C3H3NO Oxazole rCH 1.073 ±0.001 1.077 0.004 5 8
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.104 0.004 3 8
C4H8 cyclobutane rCH 1.093   1.097 0.004 1 5
CH2CHF Ethene, fluoro- rCH 1.082   1.086 0.004 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.098 0.004 4 10
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.103 0.004 1 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.104 0.004 1 11
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.097 0.004 4 8
C3H8 Propane rCH 1.096   1.100 0.004 1 4
C6H6 Fulvene rC=C 1.355 ±0.004 1.359 0.004 3 5
CH3NO nitrosomethane rCH 1.092   1.097 0.005 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.097 0.005 4 11
C2H2 Acetylene rCH 1.063   1.068 0.005 1 3
CH2NN diazomethane rCH 1.075   1.080 0.005 1 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.082 0.005 1 3
C6H6 Fulvene rCH 1.080 ±0.005 1.086 0.006 5 11
CH3CHS Thioacetaldehyde rCH 1.090   1.096 0.006 2 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.230 0.006 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.069 0.006 4 5
LiOH lithium hydroxide rOH 0.969   0.975 0.006 1 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.097 0.006 2 6
C10H8 Azulene rCH 1.080   1.086 0.006 9 17
C2 Carbon diatomic rC=C 1.243   1.249 0.006 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.097 0.007 2 7
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.099 0.007 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.025 0.007 2 6
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.103 0.007 1 5
C10H8 Azulene rC:C 1.398   1.405 0.007 1 3
CH3I methyl iodide rCH 1.084 ±0.003 1.091 0.007 1 3
CH3CCH propyne rCH 1.060   1.067 0.007 3 4
H2 Hydrogen diatomic rHH 0.741   0.749 0.008 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.086 0.008 3 9
C2H5I Ethyl iodide rHC 1.093   1.101 0.008 2 6
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.088 0.008 2 6
D2 Deuterium diatomic rDD 0.742   0.749 0.008 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.037 0.008 1 2
HD Deuterium hydride rDH 0.741   0.749 0.008 1 2
C10H8 Azulene rCH 1.084   1.092 0.008 4 14
CH3Br methyl bromide rCH 1.082 ±0.001 1.091 0.008 1 3
HCCl Chloromethylene rCH 1.119 ±0.036 1.127 0.008 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.100 0.008 3 6
CH2CHF Ethene, fluoro- rCH 1.077   1.086 0.009 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.098 0.009 4 10
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.097 0.009 4 6
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.093 0.009 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.489 0.009 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.989 0.009 6 8
CHONH2 formamide rNH 1.001   1.010 0.009 3 6
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.096 0.010 1 5
CH3CHO Acetaldehyde rCH 1.086   1.096 0.010 2 5
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
C2H3 vinyl rCH 1.085   1.095 0.010 2 4
CH3CH2OH Ethanol rCH 1.088   1.098 0.010 1 5
BN boron nitride rB=N 1.325   1.335 0.010 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.096 0.010 3 5
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.089 0.011 3 8
GeO Germanium monoxide rOGe 1.625   1.636 0.011 1 2
OCSe Carbonyl selenide rC=O 1.159   1.170 0.011 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.264 0.012 1 2
C10H8 Azulene rCH 1.081   1.093 0.012 1 11
CHONH2 formamide rNH 1.001   1.013 0.012 3 5
CH3CH2O Ethoxy radical rCH 1.086   1.098 0.012 1 4
CH3CH2O Ethoxy radical rCH 1.085   1.097 0.012 1 5
C10H8 Azulene rCH 1.083   1.095 0.012 5 15
C2H2 Acetylene rC#C 1.203   1.215 0.012 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.556 0.012 3 4
BH3 boron trihydride rBH 1.190   1.203 0.013 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.106 0.013 1 3
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.174 0.013 2 3
C4H8O2 Ethyl acetate rCC 1.508   1.522 0.014 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.418 0.014 2 9
CH3CH2O Ethoxy radical rCH 1.088   1.102 0.014 2 7
NH2CONH2 Urea rNH 0.998   1.012 0.014 4 8
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.529 0.015 1 4
CH2NN diazomethane rN=N 1.139   1.155 0.016 2 3
CH2NN diazomethane rC=N 1.300   1.316 0.016 1 2
CH3CH2OH Ethanol rCH 1.086   1.103 0.017 2 8
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.367 0.017 1 4
C5H8 Ethenylcyclopropane rCC 1.475   1.492 0.017 1 2
C10H8 Azulene rC:C 1.377   1.395 0.018 5 7
C2H Ethynyl radical rCH 1.047   1.065 0.019 1 3
C7H16 heptane rCC 1.534   1.553 0.019 1 2
CH3CH2CHO Propanal rCC 1.509   1.528 0.019 2 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.186 0.020 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.197 0.020 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.530 0.020 2 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.674 0.020 1 2
C5H8 Cyclopentene rCC 1.518   1.538 0.020 2 4
N3 azide radical rNN 1.181   1.202 0.020 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.391 0.021 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.536 0.021 5 6
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
N2 Nitrogen diatomic rN#N 1.098   1.119 0.022 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.342 0.022 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.695 0.022 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.553 0.022 1 2
NO+ nitric oxide cation rN=O 1.066   1.088 0.022 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.678 0.022 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.194 0.023 1 2
SiH3Cl chlorosilane rSiH 1.475   1.498 0.023 1 3
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.089 0.023 1 4
SiH3F monofluorosilane rSiH 1.476   1.499 0.023 1 3
C4H8O2 Ethyl acetate rC=O 1.203   1.226 0.023 2 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.560 0.024 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.353 0.024 1 4
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
SiH2F2 difluorosilane rSiH 1.462   1.485 0.024 1 4
C10H8 naphthalene rC:C 1.410   1.434 0.024 2 3
CH3CH2CHO Propanal rCC 1.523   1.547 0.024 1 2
HS+ sulfur monohydride cation rSH 1.374   1.399 0.025 1 2
BH Boron monohydride rBH 1.232   1.258 0.026 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.154 0.026 1 2
CH Methylidyne rCH 1.120   1.146 0.026 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.524 0.027 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.219 0.027 2 4
SiH4 Silane rSiH 1.480 ±0.000 1.507 0.027 1 2
FO Oxygen monofluoride rFO 1.354   1.381 0.027 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.354 0.027 1 2
CH2CO Ketene rC=O 1.162   1.189 0.027 2 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.494 0.027 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.498 0.027 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.454 0.028 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.488 0.028 1 2
BO boron monoxide rB=O 1.205   1.233 0.028 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.883 0.028 1 2
HO2 Hydroperoxy radical rOH 0.971   0.999 0.029 1 3
HClO4 perchloric acid rOH 0.980   1.009 0.029 3 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.559 0.029 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.724 0.029 1 3
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.503 0.030 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 1.004 0.031 1 2
TeO Tellurium monoxide rO=Te 1.825   1.856 0.031 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.536 0.031 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.784 0.031 1 2
HNCO Isocyanic acid rC=O 1.164   1.195 0.031 3 4
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.566 0.032 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.430 0.032 1 3
C6H5OCH3 Anisole rCO 1.433   1.465 0.032 7 8
BeO beryllium oxide rBe=O 1.331   1.363 0.033 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.526 0.033 2 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.725 0.033 1 2
C3H6 Cyclopropane rCC 1.501   1.534 0.033 1 2
H2O Water rOH 0.958 ±0.000 0.991 0.033 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.559 0.034 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.562 0.034 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.808 0.034 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.378 0.034 2 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.543 0.034 2 3
BeH beryllium monohydride rBeH 1.343   1.377 0.034 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.001 0.034 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.252 0.035 2 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.510 0.035 1 2
NH Imidogen rNH 1.036   1.071 0.035 1 2
BF3 Borane, trifluoro- rBF 1.307   1.342 0.035 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.512 0.036 5 6
C6H6 Fulvene rCC 1.470 ±0.004 1.506 0.036 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.602 0.037 3 4
C3H3NO Oxazole rCO 1.357 ±0.003 1.395 0.038 1 2
C3O2 Carbon suboxide rC=O 1.146   1.185 0.039 2 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.590 0.039 3 6
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.355 0.039 1 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.368 0.040 1 3
C5H6 Propellane rCC 1.525 ±0.002 1.565 0.040 1 2
HOBr Hypobromous acid rOH 0.961   1.001 0.040 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.410 0.041 1 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.333 0.041 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.556 0.041 1 3
H2Se Hydrogen selenide rSeH 1.460   1.501 0.041 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.552 0.041 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.056 0.042 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.490 0.042 1 2
DO Hydroxyl-d rDO 0.970   1.012 0.042 1 2
OH Hydroxyl radical rOH 0.970   1.012 0.042 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.357 0.043 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.388 0.043 2 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.960 0.043 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.394 0.043 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.960 0.044 1 2
CH3ONO Methyl nitrite rCO 1.437   1.482 0.045 1 2
PH phosphorus monohydride rPH 1.422   1.469 0.046 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.551 0.047 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.321 0.047 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.321 0.047 1 2
HS Mercapto radical rSH 1.341   1.388 0.047 1 2
DS Mercapto-d rSD 1.341   1.388 0.047 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.977 0.047 2 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.687 0.047 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.463 0.048 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.724 0.048 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.463 0.048 1 2
C5H8O Cyclopentanone rCC 1.504   1.553 0.049 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.758 0.049 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.640 0.050 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.603 0.050 1 2
C10H8 Azulene rC:C 1.484   1.534 0.050 7 8
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.860 0.050 1 3
SiF silicon monofluoride rSiF 1.604   1.655 0.050 1 2
GeH germylidene rGeH 1.588   1.639 0.051 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.473 0.052 1 2
SiH Silylidyne rSiH 1.520   1.572 0.052 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.659 0.052 1 2
CF Fluoromethylidyne rCF 1.276   1.329 0.053 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.256 0.054 2 4
CH3ONO Methyl nitrite rN=O 1.182   1.236 0.054 6 7
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.235 0.055 1 3
HS- mercapto anion rSH 1.343   1.400 0.056 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.450 0.057 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.758 0.058 1 2
H2CS Thioformaldehyde rC=S 1.611   1.668 0.058 1 2
Li2 Lithium diatomic rLiLi 2.673   2.731 0.058 1 2
NH2F monofluoroamine rNF 1.433   1.491 0.058 1 2
CS carbon monosulfide rC#S 1.535   1.593 0.058 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.466 0.059 2 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.201 0.059 1 3
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.711 0.059 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.991 0.059 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.935 0.060 1 2
SiH3F monofluorosilane rSiF 1.595   1.654 0.060 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.568 0.061 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.571 0.061 1 2
MgH magnesium monohydride rMgH 1.730   1.792 0.062 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.718 0.062 1 2
F2 Fluorine diatomic rFF 1.412   1.474 0.062 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.672 0.063 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.709 0.063 1 2
AlH aluminum monohydride rAlH 1.648   1.711 0.064 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.058 0.066 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.009 0.067 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.714 0.067 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.723 0.071 1 2
PF2 Phosphorus difluoride rPF 1.579   1.651 0.072 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.589 0.073 4 5
NSe Nitrogen monoselenide rN=Se 1.652   1.725 0.073 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.244 0.074 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.435 0.074 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.669 0.074 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.998 0.074 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.961 0.075 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.001 0.076 1 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.334 0.076 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.212 0.076 1 2
IF Iodine monofluoride rFI 1.910   1.987 0.077 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.673 0.077 1 3
PN Phosphorus mononitride rP#N 1.491   1.569 0.078 1 2
SiC silicon monocarbide rCSi 1.722   1.800 0.078 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.582 0.080 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.769 0.080 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.469 0.081 1 4
CH3ONO Methyl nitrite rNO 1.398   1.479 0.081 2 6
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.840 0.081 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.016 0.082 1 2
AlC Aluminum carbide rC=Al 1.955   2.039 0.084 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.524 0.084 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.242 0.085 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.808 0.087 1 2
HO2 Hydroperoxy radical rOO 1.331   1.418 0.087 1 2
HOBr Hypobromous acid rBrO 1.834   1.922 0.088 2 3
LiI Lithium Iodide rLiI 2.392 ±0.000 2.480 0.088 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.536 0.088 5 6
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.169 0.088 1 2
AlN Aluminum nitride rN#Al 1.786   1.875 0.089 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.262 0.091 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.553 0.091 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.868 0.091 1 4
HOI Hypoiodous acid rOI 1.994 ±0.000 2.087 0.093 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.105 0.093 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.448 0.096 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.596 0.096 1 2
BrO Bromine monoxide rOBr 1.718   1.815 0.097 1 2
OH- hydroxide anion rOH 0.964   1.061 0.097 1 2
SF Monosulfur monofluoride rSF 1.599   1.697 0.098 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.695 0.099 2 5
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.685 0.100 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.121 0.100 1 2
PO Phosphorus monoxide rP=O 1.476   1.577 0.102 1 2
NaLi lithium sodium rLiNa 2.889   2.991 0.102 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.031 0.102 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.568 0.102 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.079 0.103 1 2
O2 Oxygen diatomic rO=O 1.208   1.311 0.104 1 2
O2+ diatomic oxygen cation rOO 1.116   1.223 0.107 1 2
As2 Arsenic diatomic rAs#As 2.103   2.210 0.107 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.552 0.109 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.651 0.112 1 5
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.087 0.112 1 2
P2 Phosphorus diatomic rP#P 1.893   2.006 0.113 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.048 0.113 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.658 0.113 1 4
IO Iodine monoxide rIO 1.868 ±0.004 1.984 0.116 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.884 0.117 1 4
CrH Chromium hydride rHCr 1.655 ±0.001 1.772 0.117 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.169 0.118 1 2
SO Sulfur monoxide rS=O 1.481   1.600 0.119 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.718 0.122 1 2
PO- phosphorus monoxide anion rOP 1.540   1.662 0.122 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.540 0.127 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.841 0.128 1 4
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.741 0.130 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.559 0.135 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.430 0.135 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.214 0.136 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.766 0.138 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.307 0.143 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.643 0.146 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.848 0.151 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.683 0.153 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.918 0.156 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.190 0.157 1 4
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.592 0.160 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.255 0.160 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.593 0.162 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.405 0.163 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.293 0.163 1 2
SSO Disulfur monoxide rS=O 1.456   1.620 0.163 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.429 0.164 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.911 0.164 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.217 0.166 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.716 0.179 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.346 0.180 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.482 0.181 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.790 0.187 1 3
CCl2 dichloromethylene rCCl 1.711   1.899 0.188 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.803 0.192 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.263 0.196 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.259 0.197 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.895 0.199 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.846 0.205 1 3
PS phosphorus sulfide rP=S 1.900   2.105 0.205 1 2
CaO Calcium monoxide rOCa 1.822   2.028 0.206 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.208 0.206 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.880 0.213 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.373 0.216 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 2.041 0.216 1 2
As4 Arsenic tetramer rAsAs 2.435   2.652 0.217 1 2
SCl sulfur monochloride rSCl 1.975   2.196 0.221 1 2
S2 Sulfur diatomic rS=S 1.889   2.111 0.222 1 2
SSO Disulfur monoxide rS=S 1.884   2.106 0.222 2 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.645 0.231 1 2
Br2 Bromine diatomic rBrBr 2.281   2.513 0.232 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.203 0.236 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.559 0.238 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.648 0.244 1 4
IBr Iodine monobromide rBrI 2.469 ±0.000 2.716 0.247 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.390 0.254 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.977 0.263 1 3
CaCl calcium monochloride rClCa 2.437   2.700 0.264 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.322 0.269 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.866 0.273 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.296 0.283 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.342 0.283 1 3
I2 Iodine diatomic rII 2.665   2.949 0.283 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.279 0.291 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.210 0.318 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.403 0.363 1 3
C4H10O Methyl propyl ether rCH 1.099   1.463 0.364 1 2
435 molecules.