National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at QCISD/6-311G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiCl- lithium chloride anion rLiCl 2.180   2.128 -0.052 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.088 -0.042 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.206 -0.040 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.350 -0.027 5 7
ScH Scandium monohydride rHSc 1.775 ±0.000 1.749 -0.026 1 2
C2H2O2 Ethanedial rCH 1.132   1.107 -0.025 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.958 -0.022 6 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.091 -0.021 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.451 -0.021 6 8
LiOH lithium hydroxide rOH 0.969   0.949 -0.020 1 3
HF+ hydrogen fluoride cation rHF 1.014   0.994 -0.020 1 2
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
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.093 -0.018 3 4
C4H4N2 Succinonitrile rCC 1.561   1.544 -0.017 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.200 -0.017 2 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.463 -0.017 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.421 -0.015 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.278 -0.014 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.502 -0.014 4 5
N(CH3)3 Trimethylamine rCH 1.109   1.096 -0.013 2 8
C9H8 Indene rCC 1.415 ±0.170 1.402 -0.013 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.092 -0.013 2 5
HNO3 Nitric acid rNO 1.406   1.394 -0.012 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.519 -0.012 1 2
SH+ sulfur monohydride cation rHS 1.374   1.363 -0.012 1 2
HClO4 perchloric acid rHO 0.980   0.968 -0.012 3 6
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.339 -0.011 1 4
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.080 -0.010 1 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.360 -0.010 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.340 -0.010 3 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.389 -0.009 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.320 -0.009 1 7
B2H6 Diborane rBH 1.200   1.191 -0.009 1 5
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.464 -0.009 1 3
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.210 -0.009 1 4
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.505 -0.008 9 10
CH3ONO Methyl nitrite rCH 1.102   1.094 -0.008 1 4
CH3ONO Methyl nitrite rNO 1.398   1.390 -0.008 2 6
SiHCl3 Trichlorosilane rSiH 1.464   1.457 -0.007 1 2
P2+ phosphorus dimer cation rPP 1.986   1.980 -0.006 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.084 -0.006 1 4
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.912 -0.006 1 2
O2 Oxygen diatomic rO=O 1.208   1.202 -0.005 1 2
C8H8 cubane rCH 1.097   1.092 -0.005 1 9
OCSe Carbonyl selenide rC=O 1.159   1.154 -0.005 1 2
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
HF Hydrogen fluoride rHF 0.917 ±0.000 0.912 -0.005 1 2
SiH3Cl chlorosilane rSiH 1.475   1.470 -0.005 1 3
SiH3F monofluorosilane rSiH 1.476   1.471 -0.005 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.541 -0.005 1 2
O2+ diatomic oxygen cation rOO 1.116   1.112 -0.005 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.341 -0.004 1 2
BH+ boron monohydride cation rHB 1.215   1.211 -0.004 1 2
F2O Difluorine monoxide rFO 1.405   1.401 -0.004 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.384 -0.004 1 4
SiH4 Silane rSiH 1.480 ±0.000 1.476 -0.004 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.342 -0.003 2 3
HCl+ hydrogen chloride cation rHCl 1.315   1.312 -0.003 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.532 -0.003 1 2
LiOH lithium hydroxide rLiO 1.582   1.579 -0.003 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 3
CH3NO3 Methyl nitrate rNO 1.402   1.399 -0.003 1 4
CuH Copper monohydride rHCu 1.463   1.460 -0.003 1 2
CH3CH2OH Ethanol rCH 1.098   1.095 -0.003 1 6
C5H5N Pyridine rC:C 1.400   1.397 -0.003 2 5
CH3NO3 Methyl nitrate rCH 1.095   1.092 -0.003 5 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.501 -0.003 1 2
CH3CH2CHO Propanal rCH 1.115   1.112 -0.003 3 10
CH2 Methylene rCH 1.085   1.083 -0.002 1 2
HO2 Hydroperoxy radical rOH 0.971   0.969 -0.002 1 3
CH3CHO Acetaldehyde rCH 1.114   1.112 -0.002 1 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.346 -0.002 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.085 -0.002 1 7
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.409 -0.002 1 2
CH3OCHO methyl formate rCH 1.101   1.099 -0.002 3 8
CH2CO Ketene rCH 1.083   1.081 -0.002 1 4
CH3ONO Methyl nitrite rCO 1.437   1.435 -0.002 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.314 -0.002 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.099 -0.001 3 6
CH3NC methyl isocyanide rCH 1.094   1.093 -0.001 1 4
CH3COCl Acetyl Chloride rC=O 1.187   1.186 -0.001 1 3
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
CH3OCHO methyl formate rCO 1.437   1.436 -0.001 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.081 -0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.095 -0.001 1 5
C3H4N2 1H-Pyrazole rCH 1.083   1.082 -0.001 5 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.096 -0.001 5 6
N2O3 Dinitrogen trioxide rN=O 1.202   1.201 -0.001 2 4
C2H Ethynyl radical rC#C 1.217   1.216 -0.001 1 2
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
CH3ONO Methyl nitrite rCH 1.090   1.089 -0.001 1 3
C6H12 Cyclohexane rCH 1.101   1.101 -0.001 1 7
HBr+ hydrogen bromide cation rHBr 1.448   1.448 -0.000 1 2
H2O Water rOH 0.958 ±0.000 0.957 -0.000 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.090 -0.000 1 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.088 -0.000 2 3
C3H4N2 1H-Pyrazole rCH 1.080   1.080 -0.000 3 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.790 -0.000 1 3
OH Hydroxyl radical rOH 0.970   0.970 -0.000 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.355 -0.000 3 5
AlH aluminum monohydride rAlH 1.648   1.648 -0.000 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.512 -0.000 2 5
C5H8 Cyclopentene rCC 1.518   1.518 0.000 2 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.090 0.000 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.086 0.000 3 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
CH3ONO Methyl nitrite rN=O 1.182   1.183 0.001 6 7
CH2CHCH2CH3 1-Butene rCC 1.536   1.537 0.001 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.022 0.001 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.080 0.001 3 4
NO+ nitric oxide cation rN=O 1.066   1.067 0.001 1 2
HOBr Hypobromous acid rOH 0.961   0.962 0.001 1 2
NF nitrogen fluoride rNF 1.317   1.319 0.002 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.072 0.002 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.442 0.002 1 2
CCl2O Phosgene rC=O 1.177   1.178 0.002 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.533 0.002 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.316 0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.002 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.366 0.002 8 9
HNCO Isocyanic acid rC=O 1.164   1.166 0.002 3 4
C3H8 Propane rCH 1.096   1.098 0.002 1 4
SH Mercapto radical rSH 1.341   1.343 0.002 1 2
ClCN chlorocyanogen rC#N 1.161   1.163 0.002 2 3
CH2CO Ketene rC=O 1.162   1.164 0.002 2 3
CH3COCl Acetyl Chloride rCC 1.506   1.508 0.002 1 2
CH2NN diazomethane rC=N 1.300   1.302 0.002 1 2
C4H6 Cyclobutene rCH 1.094   1.096 0.002 3 7
HO2 Hydroperoxy radical rOO 1.331   1.333 0.002 1 2
SiH Silylidyne rSiH 1.520   1.523 0.002 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.385 0.003 1 5
CH3NO3 Methyl nitrate rCH 1.088   1.091 0.003 5 6
CH3COCl Acetyl Chloride rCCl 1.798   1.801 0.003 1 4
PH phosphorus monohydride rPH 1.422   1.425 0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
C2H2 Acetylene rCH 1.063   1.066 0.003 1 3
C4H8 cyclobutane rCH 1.093   1.096 0.003 1 5
CF Fluoromethylidyne rCF 1.276   1.279 0.003 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.612 0.003 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.089 0.003 3 8
CN Cyano radical rC#N 1.172   1.175 0.003 1 2
C2H5N Aziridine rCH 1.083   1.086 0.003 3 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
C3H4N2 1H-Imidazole rCH 1.079   1.082 0.003 7 8
C2H2O2 Ethanedial rCC 1.526   1.529 0.003 1 2
FO Oxygen monofluoride rFO 1.354   1.357 0.003 1 2
CH2NN diazomethane rHC 1.075   1.078 0.003 1 4
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.081 0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.085 0.003 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.095 0.003 1 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.088 0.004 2 6
SiN Silicon nitride rSiN 1.575   1.579 0.004 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.330 0.004 1 2
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
BH3 boron trihydride rBH 1.190   1.194 0.004 1 2
C3H4N2 1H-Imidazole rCH 1.078   1.081 0.004 5 6
C4H6 Cyclobutene rCH 1.083   1.087 0.004 1 5
C2H5N Aziridine rCH 1.084   1.088 0.004 3 6
CH2NN diazomethane rN=N 1.139   1.143 0.004 2 3
CH3OCHO methyl formate rCH 1.086   1.090 0.004 1 5
H2Se Hydrogen selenide rHSe 1.460   1.464 0.004 1 2
BeH beryllium monohydride rBeH 1.343   1.346 0.004 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.430 0.004 1 2
F2 Fluorine diatomic rFF 1.412   1.416 0.004 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.724 0.004 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.112 0.004 1 5
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.196 0.004 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.094 0.004 9 11
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
C6H12 Cyclohexane rCH 1.093   1.098 0.005 1 13
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.768 0.005 1 3
C3H4 cyclopropene rCH 1.088   1.093 0.005 1 6
BO boron monoxide rB=O 1.205   1.209 0.005 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.133 0.005 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.089 0.005 1 3
C6H6 Fulvene rCH 1.080 ±0.005 1.085 0.005 5 11
C3H4N2 1H-Imidazole rCN 1.377   1.382 0.005 3 9
NO Nitric oxide rN=O 1.154 ±0.000 1.159 0.005 1 2
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.182 0.005 1 2
PN Phosphorus mononitride rP#N 1.491   1.496 0.005 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.097 0.005 3 9
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.120 0.005 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.096 0.005 2 6
LiH Lithium Hydride rLiH 1.595 ±0.000 1.600 0.005 1 2
CP Carbon monophosphide rC#P 1.562   1.567 0.005 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.569 0.005 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.094 0.005 9 10
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.092 0.006 2 7
C4H4N2 1,3-Diazine rCH 1.082   1.088 0.006 2 8
BF Boron monofluoride rBF 1.267 ±0.000 1.272 0.006 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.084 0.006 3 9
OH- hydroxide anion rOH 0.964   0.970 0.006 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.148 0.006 1 3
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
NH Imidogen rNH 1.036   1.043 0.006 1 2
N2 Nitrogen diatomic rN#N 1.098   1.104 0.006 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.085 0.006 2 5
C3H4 cyclopropene rCH 1.072   1.078 0.006 2 4
BN boron nitride rB=N 1.325   1.331 0.006 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.097 0.007 1 3
CH3CHO Acetaldehyde rCH 1.086   1.093 0.007 2 5
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.558 0.007 3 6
BF3 Borane, trifluoro- rBF 1.307   1.314 0.007 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.089 0.007 1 3
CH3OCHO methyl formate rCO 1.334   1.341 0.007 2 3
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.811 0.007 8 9
BH Boron monohydride rBH 1.232   1.240 0.007 1 2
BeCl beryllium chloride rBeCl 1.797   1.804 0.007 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.084 0.007 2 5
LiO lithium oxide rLiO 1.688   1.696 0.007 1 2
CH3CH2CHO Propanal rCC 1.509   1.516 0.007 2 3
PF5 Phosphorus pentafluoride rFP 1.577   1.585 0.008 1 5
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.138 0.008 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
H2CS Thioformaldehyde rC=S 1.611   1.619 0.008 1 2
CH Methylidyne rCH 1.120   1.128 0.008 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.519 0.008 1 2
CH3CH2OH Ethanol rCH 1.088   1.096 0.008 1 5
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.615 0.008 1 2
C4H6 Cyclobutene rCC 1.517   1.525 0.008 1 3
C4H4N2 Succinonitrile rCC 1.465   1.473 0.008 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.273 0.009 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.721 0.009 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.096 0.009 1 2
P2 Phosphorus diatomic rP#P 1.893   1.902 0.009 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.452 0.009 1 2
C5H5N Pyridine rC:C 1.390   1.399 0.009 3 5
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.277 0.009 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.951 0.009 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
C4H4N2 1,3-Diazine rCH 1.079   1.089 0.010 3 9
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.885 0.010 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.096 0.010 3 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.176 0.010 2 3
AlH+ aluminum monohydride cation rHAl 1.602   1.612 0.011 1 2
CS carbon monosulfide rC#S 1.535   1.546 0.011 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.061 0.011 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.940 0.011 1 2
C3H6 Cyclopropane rCC 1.501   1.512 0.011 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.487 0.011 5 6
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.788 0.011 1 4
C4H4N2 1,3-Diazine rC:N 1.328   1.339 0.011 2 6
GeH germylidene rHGe 1.588   1.599 0.011 1 2
MgH magnesium monohydride rMgH 1.730   1.741 0.012 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.732 0.012 2 5
SiO Silicon monoxide rSiO 1.510 ±0.000 1.522 0.012 1 2
C3H3NO Oxazole rCO 1.357   1.369 0.012 1 5
BS boron sulfide rBS 1.609   1.621 0.012 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.946 0.012 1 2
NH2CONH2 Urea rNH 0.998   1.010 0.012 4 8
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.837 0.012 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.937 0.012 1 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.517 0.012 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.045 0.012 1 4
C6H6 Fulvene rCC 1.470 ±0.004 1.482 0.012 1 3
C3H7N Cyclopropylamine rCH 1.080   1.092 0.012 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.033 0.013 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.775 0.013 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.705 0.013 1 2
BeS beryllium sulfide rBe=S 1.742   1.755 0.014 1 2
Si2 Silicon diatomic rSiSi 2.246   2.261 0.015 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.439 0.015 1 2
AlC Aluminum carbide rC=Al 1.955   1.970 0.015 1 2
PO Phosphorus monoxide rP=O 1.476   1.491 0.015 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.819 0.015 5 8
CCl2O Phosgene rCCl 1.737   1.751 0.015 2 3
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.478 0.015 2 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.939 0.015 1 3
BeF Beryllium monofluoride rBeF 1.361   1.376 0.015 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.509 0.016 2 3
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.097 0.016 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.655 0.016 1 2
PO- phosphorus monoxide anion rOP 1.540   1.556 0.016 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.187 0.016 1 2
AlS Aluminum sulfide rAlS 2.029   2.046 0.017 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.275 0.017 1 2
C5H8 Spiropentane rCC 1.470   1.487 0.017 1 2
C2 Carbon diatomic rC=C 1.243   1.259 0.017 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.487 0.017 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.430 0.017 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.322 0.017 2 4
ClCN chlorocyanogen rCCl 1.629   1.646 0.017 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.694 0.017 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.475 0.018 2 5
SiH3F monofluorosilane rSiF 1.595   1.612 0.018 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.515 0.018 1 2
CCl2 dichloromethylene rCCl 1.711   1.730 0.018 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.766 0.019 1 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.945 0.019 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.573 0.019 1 2
SSO Disulfur monoxide rS=O 1.456   1.476 0.019 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.081 0.020 1 2
Li2 Lithium diatomic rLiLi 2.673   2.693 0.020 1 2
C2H Ethynyl radical rCH 1.047   1.067 0.020 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.434 0.020 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.950 0.020 2 3
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.987 0.020 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.730 0.021 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.109 0.021 2 5
MgH+ magnesium monohydride cation rHMg 1.652   1.673 0.021 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.555 0.021 1 2
SiF silicon monofluoride rSiF 1.604   1.625 0.021 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.369 0.021 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.766 0.021 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.157 0.022 1 2
SO Sulfur monoxide rS=O 1.481   1.503 0.022 1 2
C4H4N2 Pyridazine rCH 1.064   1.086 0.022 1 5
PS phosphorus sulfide rP=S 1.900   1.922 0.022 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.612 0.022 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.455 0.024 1 2
AlN Aluminum nitride rN#Al 1.786   1.810 0.024 1 2
SSO Disulfur monoxide rS=S 1.884   1.908 0.024 2 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.386 0.025 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.062 0.025 1 2
CCl carbon monochloride rCCl 1.649   1.674 0.025 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.680 0.026 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.672 0.026 1 2
MgCl magnesium monochloride rMgCl 2.199   2.225 0.026 1 2
S2 Sulfur diatomic rS=S 1.889   1.915 0.026 1 2
Cu2 Copper dimer rCuCu 2.220   2.246 0.026 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.913 0.026 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.801 0.026 1 2
B2 Boron diatomic rBB 1.590   1.617 0.027 1 2
PF phosphorus monofluoride rFP 1.593   1.619 0.027 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.527 0.027 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.047 0.027 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.003 0.027 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.573 0.028 1 4
CaH Calcium monohydride rHCa 2.003 ±0.000 2.031 0.028 1 2
As2 Arsenic diatomic rAs#As 2.103   2.131 0.028 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.839 0.029 1 3
BeO beryllium oxide rBe=O 1.331   1.361 0.030 1 2
AlO Aluminum monoxide rAlO 1.618   1.648 0.030 1 2
MgF Magnesium monofluoride rMgF 1.750   1.780 0.030 1 2
HOBr Hypobromous acid rBrO 1.834   1.865 0.031 2 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.431 0.031 2 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.673 0.032 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.618 0.033 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.199 0.033 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.197 0.034 1 2
As4 Arsenic tetramer rAsAs 2.435   2.469 0.034 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.536 0.034 1 2
MgS magnesium sulfide rMgS 2.143   2.177 0.034 1 2
HOCl hypochlorous acid rClO 1.691   1.725 0.034 1 3
SF Monosulfur monofluoride rSF 1.599   1.634 0.034 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.631 0.035 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.772 0.036 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.162 0.038 1 5
PCl phosphorus chloride rPCl 2.018   2.056 0.038 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.651 0.039 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.445 0.041 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.933 0.041 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.766 0.045 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.182 0.046 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.098 0.046 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.806 0.047 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.677 0.048 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.660 0.049 1 2
CaCl calcium monochloride rClCa 2.437   2.487 0.050 1 2
NaLi lithium sodium rLiNa 2.889   2.940 0.051 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.041 0.053 1 2
SCl sulfur monochloride rSCl 1.975   2.029 0.053 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.800 0.055 1 2
MgO magnesium oxide rMgO 1.749   1.806 0.057 1 2
BrO Bromine monoxide rOBr 1.718   1.777 0.059 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.667 0.069 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.604 0.074 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.260 0.220 1 3
C3H3NO Oxazole rCH 1.075   1.396 0.321 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.409 0.322 1 2
381 molecules.