National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B3LYP/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C6H6 Fulvene rCH 1.130 ±0.030 1.090 -0.040 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.211 -0.035 1 2
C6H5OCH3 Anisole rCO 1.399   1.369 -0.030 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.507 -0.029 1 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.749 -0.026 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.093 -0.019 1 5
C2H2O2 Ethanedial rCH 1.132   1.113 -0.019 1 3
C7H16 heptane rCH 1.121 ±0.007 1.103 -0.018 1 8
C3H8O2 1,3-Propanediol rOH 0.980   0.964 -0.016 6 8
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.249 -0.016 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.516 -0.015 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.100 -0.015 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.102 -0.015 1 5
CH2O2 Dioxirane rOO 1.516 ±0.003 1.503 -0.012 4 5
N2O3 Dinitrogen trioxide rN=O 1.217   1.206 -0.011 2 5
C6H5OCH3 Anisole rCO 1.433   1.422 -0.011 7 8
N(CH3)3 Trimethylamine rCH 1.109   1.098 -0.011 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.095 -0.010 2 5
NaLi lithium sodium rLiNa 2.889   2.879 -0.010 1 2
F2 Fluorine diatomic rFF 1.412   1.403 -0.009 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.878 -0.008 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.091 -0.008 1 6
C3H6O Propylene oxide rCC 1.513   1.506 -0.007 2 6
CH3COCl Acetyl Chloride rCC 1.506   1.500 -0.006 1 2
CH3CH2CHO Propanal rCH 1.103   1.097 -0.006 1 6
CH3ONO Methyl nitrite rCH 1.102   1.097 -0.005 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.467 -0.004 1 2
B2H6 Diborane rBH 1.200   1.196 -0.004 1 5
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.341 -0.004 2 3
O2+ diatomic oxygen cation rOO 1.116   1.113 -0.003 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.216 -0.003 1 4
HO2 Hydroperoxy radical rOO 1.331   1.327 -0.003 1 2
HClO4 perchloric acid rHO 0.980   0.977 -0.003 3 6
C2H Ethynyl radical rC#C 1.217   1.214 -0.003 1 2
C8H8 cubane rCH 1.097   1.095 -0.002 1 9
C7H16 heptane rCC 1.534   1.532 -0.002 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.141 -0.001 1 3
FO Oxygen monofluoride rFO 1.354   1.353 -0.001 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.425 -0.001 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.313 -0.001 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.089 -0.001 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.017 -0.001 2 6
CH3COCl Acetyl Chloride rC=O 1.187   1.186 -0.001 1 3
C6H6 Fulvene rC=C 1.349 ±0.002 1.348 -0.001 1 2
CH2NN diazomethane rC=N 1.300   1.299 -0.001 1 2
CH2NH Methanimine rCH 1.103   1.102 -0.001 1 3
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
CH3CH2CHO Propanal rCH 1.105   1.105 -0.000 2 8
CH3OCHO methyl formate rCO 1.437   1.437 -0.000 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.529 0.000 7 10
NO Nitric oxide rN=O 1.154 ±0.000 1.154 0.000 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.524 0.000 1 3
F2O Difluorine monoxide rFO 1.405   1.405 0.000 1 2
CH3CH2OH Ethanol rCH 1.098   1.099 0.001 1 6
BN boron nitride rB=N 1.325   1.326 0.001 1 2
O2 Oxygen diatomic rO=O 1.208   1.208 0.001 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.545 0.001 3 4
CH2PH H2CPH rCH 1.090 ±0.015 1.091 0.001 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.101 0.001 3 6
CH3CH2CH2CH3 Butane rCC 1.531   1.532 0.001 1 2
C2H2O2 Ethanedial rCC 1.526   1.527 0.001 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.478 0.002 5 6
CH3ONO Methyl nitrite rNO 1.398   1.400 0.002 2 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.538 0.002 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.482 0.002 1 2
C6H12 Cyclohexane rCH 1.101   1.103 0.002 1 7
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
NO+ nitric oxide cation rN=O 1.066   1.068 0.002 1 2
C6H5OH phenol rC:C 1.398   1.400 0.002 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.100 0.002 3 7
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.182 0.002 1 3
CN Cyano radical rC#N 1.172   1.174 0.002 1 2
OCSe Carbonyl selenide rC=O 1.159   1.161 0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.099 0.002 5 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.567 0.002 3 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.118 0.002 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.499 0.002 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.353 0.003 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.093 0.003 1 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.091 0.003 2 3
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
CH2 Methylene rCH 1.085   1.088 0.003 1 2
ClCN chlorocyanogen rC#N 1.161   1.164 0.003 2 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.358 0.003 3 5
CH3CH2CHO Propanal rCH 1.115   1.118 0.003 3 10
CH3ONO Methyl nitrite rCH 1.090   1.093 0.003 1 3
CH3NC methyl isocyanide rCH 1.094   1.097 0.003 1 4
CH3CCH propyne rCH 1.096   1.099 0.003 1 5
CH3CH2CHO Propanal rCC 1.523   1.526 0.003 1 2
CCl2O Phosgene rC=O 1.177   1.180 0.003 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.206 0.004 2 4
C3H4O Cyclopropanone rCC 1.575   1.579 0.004 3 4
CH2CO Ketene rCH 1.083   1.087 0.004 1 4
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.474 0.004 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.090 0.004 3 7
BO boron monoxide rB=O 1.205   1.209 0.004 1 2
C4H6 Cyclobutene rCC 1.517   1.521 0.004 1 3
CH3CHO Acetaldehyde rCH 1.114   1.118 0.004 1 4
CH3CH2SH ethanethiol rCH 1.095   1.099 0.004 1 4
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.331 0.004 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.099 0.004 1 4
B2H6 Diborane rBH 1.320   1.324 0.004 1 3
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.095 0.005 1 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.416 0.005 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.375 0.005 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.229 0.005 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.100 0.005 2 6
CH3ONO Methyl nitrite rN=O 1.182   1.187 0.005 6 7
C4H8 cyclobutane rCH 1.093   1.098 0.005 1 5
CH2NN diazomethane rN=N 1.139   1.144 0.005 2 3
CH3CHS Thioacetaldehyde rCH 1.098   1.103 0.005 2 6
HNO3 Nitric acid rNO 1.406   1.411 0.005 1 2
C3H8 Propane rCH 1.096   1.101 0.005 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.095 0.005 2 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.096 0.006 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.476 0.006 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.134 0.006 1 2
OH- hydroxide anion rOH 0.964   0.970 0.006 1 2
C4H6 Cyclobutene rCH 1.094   1.100 0.006 3 7
CH2CO Ketene rC=O 1.162   1.168 0.006 2 3
CH3ONO Methyl nitrite rCO 1.437   1.443 0.006 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.601 0.006 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.183 0.006 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.105 0.006 2 6
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.479 0.006 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.394 0.006 1 4
C3H6 Cyclopropane rCH 1.083   1.090 0.007 1 4
C6H6 Fulvene rCC 1.470 ±0.004 1.477 0.007 1 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.093 0.007 3 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.099 0.007 1 3
CH3CH2SH ethanethiol rCH 1.092   1.099 0.007 1 5
CH3CH2SH ethanethiol rCH 1.090   1.097 0.007 2 7
N2 Nitrogen diatomic rN#N 1.098   1.104 0.007 1 2
C4H8 cyclobutane rCH 1.091   1.098 0.007 1 6
C6H12 Cyclohexane rCH 1.093   1.100 0.007 1 13
H2O Water rOH 0.958 ±0.000 0.965 0.007 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.447 0.007 1 2
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.097 0.007 8 10
C6H5OH phenol rCH 1.082   1.089 0.007 4 11
BeH beryllium monohydride rBeH 1.343   1.350 0.008 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.100 0.008 3 9
C2H5N Aziridine rCH 1.083   1.091 0.008 3 5
C2H5N Aziridine rCH 1.084   1.092 0.008 3 6
HNCO Isocyanic acid rC=O 1.164   1.171 0.008 3 4
C2H2 Acetylene rCH 1.063   1.071 0.008 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.090 0.008 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.098 0.008 2 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.536 0.008 1 3
C4H6 Cyclobutene rCH 1.083   1.091 0.008 1 5
C6H5OH phenol rCH 1.084   1.092 0.008 2 9
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.345 0.008 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.098 0.008 9 11
HSe Selenium monohydride rHSe 1.475 ±0.010 1.483 0.008 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.092 0.008 2 6
BeO beryllium oxide rBe=O 1.331   1.339 0.008 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.100 0.008 5 7
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.926 0.008 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.513 0.008 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.071 0.008 4 5
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.543 0.009 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.325 0.009 1 3
CH3CH2Cl Ethyl chloride rCH 1.086   1.095 0.009 2 7
C6H6 Fulvene rCH 1.080 ±0.005 1.089 0.009 5 11
HO2 Hydroperoxy radical rOH 0.971   0.980 0.009 1 3
CH3CCH propyne rCH 1.060   1.069 0.009 3 4
C3H4 cyclopropene rCH 1.088   1.097 0.009 1 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.926 0.009 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.098 0.009 9 10
C6H6 Fulvene rCH 1.078 ±0.005 1.087 0.009 3 9
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.175 0.009 2 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.100 0.009 2 6
NF nitrogen fluoride rNF 1.317   1.326 0.009 1 2
CH2NN diazomethane rHC 1.075   1.084 0.009 1 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.117 0.009 1 5
DO Hydroxyl-d rDO 0.970   0.979 0.010 1 2
CH3OCHO methyl formate rCH 1.101   1.111 0.010 3 8
C6H5OH phenol rCO 1.364   1.374 0.010 1 7
OH Hydroxyl radical rOH 0.970   0.979 0.010 1 2
BH3 boron trihydride rBH 1.190   1.200 0.010 1 2
HOBr Hypobromous acid rOH 0.961   0.971 0.010 1 2
CH3CHO Acetaldehyde rCH 1.086   1.096 0.010 2 5
CH2CHCl Ethene, chloro- rCH 1.079   1.089 0.010 2 5
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.093 0.010 1 3
CP Carbon monophosphide rC#P 1.562   1.573 0.011 1 2
As2 Arsenic diatomic rAs#As 2.103   2.113 0.011 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.101 0.011 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.687 0.011 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.504 0.011 2 3
CH3CHS Thioacetaldehyde rCH 1.089   1.100 0.011 1 4
PN Phosphorus mononitride rP#N 1.491   1.502 0.011 1 2
C3H6 Cyclopropane rCC 1.501   1.512 0.011 1 2
CH3CH2OH Ethanol rCH 1.088   1.099 0.011 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.096 0.011 2 4
C3H4 cyclopropene rCH 1.072   1.084 0.012 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.089 0.012 2 5
NH Imidogen rNH 1.036   1.048 0.012 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.110 0.012 3 5
MgH+ magnesium monohydride cation rHMg 1.652   1.664 0.012 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.099 0.012 1 2
H2CS Thioformaldehyde rC=S 1.611   1.623 0.012 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.476 0.012 1 2
SiH3F monofluorosilane rSiH 1.476   1.489 0.013 1 3
HS+ sulfur monohydride cation rHS 1.374   1.387 0.013 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.564 0.013 3 6
SiH3Cl chlorosilane rSiH 1.475   1.488 0.013 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.106 0.013 1 3
SiC silicon monocarbide rC-Si 1.722   1.735 0.013 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.493 0.013 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.705 0.013 1 2
NH2CONH2 Urea rNH 0.998   1.011 0.014 4 8
CH3OCHO methyl formate rCH 1.086   1.100 0.014 1 5
C4H6 Methylenecyclopropane rCC 1.457   1.471 0.014 2 5
OCSe Carbonyl selenide rC=Se 1.709   1.723 0.014 1 3
CH3NHCH3 Dimethylamine rCH 1.084   1.098 0.014 3 9
C2H5F fluoroethane rCF 1.398 ±0.007 1.412 0.014 1 3
CF Fluoromethylidyne rCF 1.276   1.290 0.014 1 2
C6H5OH phenol rCH 1.076   1.090 0.014 3 10
BH Boron monohydride rBH 1.232   1.247 0.014 1 2
CS carbon monosulfide rC#S 1.535   1.550 0.015 1 2
C2H3 vinyl rCH 1.085   1.100 0.015 2 4
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.307 0.015 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.095 0.016 1 9
C3H3NO Oxazole rCO 1.357   1.373 0.016 1 5
CH Methylidyne rCH 1.120   1.136 0.016 1 2
C3H7N Cyclopropylamine rCH 1.080   1.096 0.016 1 2
P2H4 H2PPH2 rPH 1.417   1.433 0.016 1 3
CH3OCHO methyl formate rCO 1.334   1.350 0.016 2 3
P2 Phosphorus diatomic rP#P 1.893   1.910 0.017 1 2
SiN Silicon nitride rSiN 1.575   1.592 0.017 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.514 0.017 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.432 0.017 1 2
BS boron sulfide rBS 1.609   1.627 0.017 1 2
CH3CH2OH Ethanol rCH 1.086   1.104 0.018 2 8
NaF sodium fluoride rNaF 1.926 ±0.000 1.944 0.018 1 2
H2Se Hydrogen selenide rHSe 1.460   1.479 0.019 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.486 0.019 1 2
LiO lithium oxide rLiO 1.688   1.707 0.019 1 2
P2H4 H2PPH2 rPH 1.414   1.433 0.019 1 4
H2 Hydrogen diatomic rHH 0.741   0.761 0.019 1 2
C2 Carbon diatomic rC=C 1.243   1.262 0.019 1 2
D2 Deuterium diatomic rDD 0.742   0.761 0.019 1 2
ClCN chlorocyanogen rCCl 1.629   1.649 0.020 1 2
BF3 Borane, trifluoro- rBF 1.307   1.327 0.020 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.740 0.020 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.295 0.020 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.295 0.020 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.963 0.021 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.287 0.021 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.585 0.021 1 2
HS Mercapto radical rSH 1.341   1.362 0.021 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.530 0.021 2 3
DS Mercapto-d rSD 1.341   1.362 0.022 1 2
PH phosphorus monohydride rPH 1.422   1.444 0.022 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.533 0.022 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.897 0.022 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.101 0.023 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.620 0.024 1 2
GeH germylidene rHGe 1.588   1.612 0.024 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.828 0.024 8 9
SiH Silylidyne rSiH 1.520   1.545 0.025 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.386 0.025 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.113 0.025 2 5
C3H5 Allyl radical rCH 1.069   1.095 0.026 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.951 0.026 1 4
C2H Ethynyl radical rCH 1.047   1.073 0.026 1 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.951 0.027 1 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.853 0.028 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.635 0.028 1 2
AlH aluminum monohydride rAlH 1.648   1.676 0.028 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.533 0.029 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.532 0.030 1 2
CCl2O Phosgene rCCl 1.737   1.767 0.030 2 3
PS phosphorus sulfide rP=S 1.900   1.930 0.030 1 2
HOBr Hypobromous acid rBrO 1.834   1.864 0.030 2 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.821 0.031 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.965 0.031 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.538 0.031 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.456 0.032 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.199 0.033 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.962 0.033 1 2
As4 Arsenic tetramer rAsAs 2.435   2.468 0.033 1 2
CCl carbon monochloride rCCl 1.649   1.683 0.034 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.055 0.034 1 2
CCl2 dichloromethylene rCCl 1.711   1.746 0.035 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.478 0.035 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.798 0.036 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.546 0.036 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.207 0.036 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.841 0.037 5 8
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.796 0.037 1 2
BrO Bromine monoxide rOBr 1.718   1.755 0.038 1 2
B2 Boron diatomic rBB 1.590   1.628 0.038 1 2
AlO Aluminum monoxide rAlO 1.618   1.656 0.039 1 2
PO Phosphorus monoxide rP=O 1.476   1.515 0.039 1 2
Li2 Lithium diatomic rLiLi 2.673   2.713 0.040 1 2
HOCl hypochlorous acid rClO 1.691   1.731 0.040 1 3
Si2 Silicon diatomic rSiSi 2.246   2.286 0.040 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.788 0.041 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.839 0.041 1 4
AlN Aluminum nitride rN#Al 1.786   1.828 0.042 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.816 0.042 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.852 0.042 1 3
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.654 0.043 1 3
AlC Aluminum carbide rC=Al 1.955   1.998 0.043 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.818 0.044 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.709 0.044 1 2
AlS Aluminum sulfide rAlS 2.029   2.073 0.044 1 2
S2 Sulfur diatomic rS=S 1.889   1.934 0.045 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.674 0.046 1 2
PO- phosphorus monoxide anion rOP 1.540   1.586 0.046 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.513 0.046 1 2
SO Sulfur monoxide rS=O 1.481   1.528 0.047 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.784 0.048 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.461 0.048 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.794 0.049 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.703 0.049 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.771 0.050 1 2
SSO Disulfur monoxide rS=O 1.456   1.506 0.050 1 2
SSO Disulfur monoxide rS=S 1.884   1.935 0.051 2 3
SF Monosulfur monofluoride rSF 1.599   1.653 0.053 1 2
PCl phosphorus chloride rPCl 2.018   2.071 0.053 1 2
Br2 Bromine diatomic rBrBr 2.281   2.335 0.054 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.074 0.054 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.190 0.054 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.106 0.055 1 2
SCl sulfur monochloride rSCl 1.975   2.030 0.055 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.088 0.055 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.947 0.055 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.047 0.059 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.474 0.060 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.656 0.060 1 3
SiH3F monofluorosilane rSiF 1.595   1.655 0.060 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.225 0.061 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.710 0.064 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.125 0.064 1 2
PF phosphorus monofluoride rFP 1.593   1.656 0.064 1 2
SiF silicon monofluoride rSiF 1.604   1.670 0.065 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.656 0.066 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.567 0.067 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.756 0.067 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.613 0.068 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.784 0.071 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.601 0.071 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.613 0.074 1 5
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.208 0.077 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.665 0.080 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.484 0.080 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.701 0.098 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.740 0.099 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.318 0.278 1 3
C3H3NO Oxazole rCH 1.075   1.393 0.318 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.414 0.327 1 2
354 molecules.