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 MP2=FULL/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiO lithium oxide rLiO 1.688   1.560 -0.128 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.622 -0.123 1 2
CuH Copper monohydride rHCu 1.463   1.395 -0.068 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.711 -0.063 1 2
MgO magnesium oxide rMgO 1.749   1.691 -0.058 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.881 -0.045 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.087 -0.043 2 7
LiOH lithium hydroxide rLiO 1.582   1.541 -0.040 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.211 -0.035 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.530 -0.033 1 2
C2H2O2 Ethanedial rCH 1.132   1.100 -0.032 1 3
CN Cyano radical rC#N 1.172   1.141 -0.031 1 2
C2H Ethynyl radical rC#C 1.217   1.187 -0.030 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.716 -0.029 1 2
MgOH magnesium hydroxide rMgO 1.767   1.741 -0.026 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.087 -0.025 1 5
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
CH3CH2CH2CH3 Butane rCH 1.117   1.098 -0.019 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.097 -0.018 2 6
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.528 -0.018 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.093 -0.018 3 4
NO Nitric oxide rN=O 1.154 ±0.000 1.137 -0.017 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.759 -0.017 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.516 -0.015 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.095 -0.014 2 8
C5H8 Ethenylcyclopropane rCH 1.099   1.086 -0.013 1 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.548 -0.012 3 5
CH3COCl Acetyl Chloride rCH 1.105   1.093 -0.012 2 5
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
CH2CHCl Ethene, chloro- rCH 1.090   1.080 -0.010 1 4
CH3CHO Acetaldehyde rCH 1.114   1.104 -0.010 1 4
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
CH2NH Methanimine rCH 1.103   1.094 -0.009 1 3
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
CH3OCHO methyl formate rCH 1.101   1.092 -0.009 3 8
B2H6 Diborane rBH 1.200   1.193 -0.007 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.529 -0.007 1 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 3
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.084 -0.006 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 4
CH2 Methylene rCH 1.085   1.080 -0.005 1 2
CH3CH2OH Ethanol rCH 1.098   1.093 -0.005 1 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.110 -0.005 1 2
C9H8 Indene rCC 1.415 ±0.170 1.410 -0.005 1 2
C2H2O2 Ethanedial rCC 1.526   1.521 -0.005 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.092 -0.005 5 6
C6H8 1,3-Cyclohexadiene rCH 1.100   1.096 -0.004 5 11
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 7
C3H4 cyclopropene rCH 1.088   1.085 -0.003 1 6
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.092 -0.003 2 6
C6H8 1,3-Cyclohexadiene rCH 1.090   1.087 -0.003 1 7
MgF Magnesium monofluoride rMgF 1.750   1.747 -0.003 1 2
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
C6H12 Cyclohexane rCH 1.101   1.099 -0.002 1 7
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
CH3ONO Methyl nitrite rCH 1.090   1.088 -0.002 1 3
C2H5N Aziridine rCH 1.083   1.081 -0.002 3 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.085 -0.001 3 7
CH2CO Ketene rCH 1.083   1.081 -0.001 1 4
C4H6 Cyclobutene rCH 1.094   1.093 -0.001 3 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.094 -0.001 1 4
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.087 -0.001 2 3
CH3CHS Thioacetaldehyde rCH 1.089   1.089 -0.000 1 4
CH3COCl Acetyl Chloride rCC 1.506   1.506 -0.000 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.345 -0.000 2 3
C3H6 Cyclopropane rCH 1.083   1.083 -0.000 1 4
CH3CCH propyne rCH 1.096   1.096 -0.000 1 5
D2 Deuterium diatomic rDD 0.742   0.741 -0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.741 -0.000 1 2
HD Deuterium hydride rDH 0.741   0.741 -0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.098 -0.000 2 6
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.108 0.000 1 5
CH3CH2SH ethanethiol rCH 1.095   1.095 0.000 1 4
C3H4 cyclopropene rCH 1.072   1.072 0.000 2 4
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
C4H8 cyclobutane rCH 1.093   1.094 0.000 1 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.099 0.000 2 6
C3H8 Propane rCH 1.096   1.096 0.000 1 4
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
CH3CH2SH ethanethiol rCH 1.090   1.091 0.001 2 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.091 0.001 9 11
C3H6O Propylene oxide rCC 1.513   1.514 0.001 2 6
C2H5N Aziridine rCH 1.084   1.085 0.001 3 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.101 0.001 1 11
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.481 0.001 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.350 0.001 1 2
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
CH3CH2Cl Ethyl chloride rCH 1.086   1.088 0.002 2 7
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
C3H7SH 1-Propanethiol rCH 1.090   1.092 0.002 8 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.091 0.002 9 10
CH3CH2SH ethanethiol rCH 1.092   1.094 0.002 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.094 0.002 1 3
CH2NN diazomethane rHC 1.075   1.077 0.002 1 4
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.086 0.002 2 6
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.668 0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.092 0.002 2 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.094 0.003 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.089 0.003 3 8
C2H5F fluoroethane rCH 1.090 ±0.007 1.093 0.003 2 7
C6H6 Fulvene rCH 1.080 ±0.005 1.083 0.003 5 11
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.317 0.003 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.066 0.003 4 5
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
C6H5OCH3 Anisole rCO 1.399   1.403 0.004 1 7
CH3NH2 methyl amine rNH 1.018 ±0.001 1.022 0.004 2 6
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.096 0.004 3 9
CH2CHCl Ethene, chloro- rCH 1.079   1.083 0.004 2 5
C6H12 Cyclohexane rCH 1.093   1.098 0.004 1 13
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.084 0.004 2 6
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.741 0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
C6H6 Fulvene rCH 1.078 ±0.005 1.083 0.005 3 9
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.096 0.006 1 3
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
BH3 boron trihydride rBH 1.190   1.196 0.006 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.105 0.007 3 5
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.093 0.007 3 5
LiOH lithium hydroxide rOH 0.969   0.976 0.007 1 3
BN boron nitride rB=N 1.325   1.333 0.008 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.095 0.008 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.484 0.009 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.539 0.010 7 10
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
CH3NHCH3 Dimethylamine rCH 1.084   1.094 0.010 3 9
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.524 0.010 1 4
C3H8O2 1,3-Propanediol rOH 0.980   0.991 0.011 6 8
C3H7N Cyclopropylamine rCH 1.080   1.091 0.011 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.366 0.011 3 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.235 0.011 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.091 0.011 1 9
SiN Silicon nitride rSiN 1.575   1.587 0.012 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.476 0.012 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.349 0.012 1 2
BH Boron monohydride rBH 1.232   1.245 0.013 1 2
CH3CH2OH Ethanol rCH 1.086   1.099 0.013 2 8
HS+ sulfur monohydride cation rHS 1.374   1.388 0.013 1 2
SiH3Cl chlorosilane rSiH 1.475   1.489 0.014 1 3
NH2CONH2 Urea rNH 0.998   1.012 0.014 4 8
C2H Ethynyl radical rCH 1.047   1.061 0.015 1 3
CH3CH2CHO Propanal rCC 1.509   1.524 0.015 2 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.559 0.015 3 4
C7H16 heptane rCC 1.534   1.549 0.015 1 2
SiH3F monofluorosilane rSiH 1.476   1.491 0.015 1 3
CH Methylidyne rCH 1.120   1.135 0.016 1 2
C5H8 Cyclopentene rCC 1.518   1.534 0.016 2 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.551 0.016 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.203 0.016 1 3
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.487 0.017 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.549 0.018 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.488 0.018 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.484 0.018 2 3
SiH4 Silane rSiH 1.480 ±0.000 1.498 0.018 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.491 0.018 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.106 0.018 2 5
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.369 0.019 1 4
C2H2 Acetylene rC#C 1.203   1.222 0.019 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.346 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.556 0.020 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.495 0.020 1 2
CH3CH2CHO Propanal rCC 1.523   1.543 0.020 1 2
CCl2O Phosgene rC=O 1.177   1.197 0.021 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.551 0.021 1 3
CH2NN diazomethane rN=N 1.139   1.160 0.021 2 3
BeH beryllium monohydride rBeH 1.343   1.364 0.022 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.392 0.022 1 2
BeF Beryllium monofluoride rBeF 1.361   1.383 0.022 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.678 0.023 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.494 0.023 1 2
P2H4 H2PPH2 rPH 1.417   1.441 0.024 1 3
P2H4 H2PPH2 rPH 1.414   1.438 0.024 1 4
C4H6O Cyclobutanone rCC 1.556   1.581 0.025 3 5
NH Imidogen rNH 1.036   1.062 0.026 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.550 0.026 1 3
C6H6 Fulvene rCC 1.476 ±0.008 1.502 0.026 5 6
CH2CHCH2CH3 1-Butene rCC 1.493   1.519 0.026 2 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.532 0.027 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.537 0.027 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.497 0.027 1 3
B2 Boron diatomic rBB 1.590   1.617 0.027 1 2
C3H4O Cyclopropanone rCC 1.575   1.602 0.027 3 4
C2 Carbon diatomic rC=C 1.243   1.271 0.028 1 2
H2Se Hydrogen selenide rHSe 1.460   1.488 0.028 1 2
HO2 Hydroperoxy radical rOH 0.971   0.999 0.029 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.557 0.029 1 3
C3H6 Cyclopropane rCC 1.501   1.530 0.029 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.533 0.029 1 2
MgOH magnesium hydroxide rOH 0.940   0.969 0.029 1 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.539 0.030 2 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.457 0.031 1 2
ClCN chlorocyanogen rC#N 1.161   1.192 0.031 2 3
H2O Water rOH 0.958 ±0.000 0.989 0.031 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.488 0.031 2 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.529 0.032 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.199 0.033 2 3
PH phosphorus monohydride rPH 1.422   1.455 0.033 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.252 0.033 1 4
HClO4 perchloric acid rHO 0.980   1.013 0.033 3 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.598 0.033 3 4
GeH germylidene rHGe 1.588   1.623 0.035 1 2
BO boron monoxide rB=O 1.205   1.240 0.035 1 2
OCSe Carbonyl selenide rC=O 1.159   1.194 0.035 1 2
CH2CO Ketene rC=O 1.162   1.197 0.035 2 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.434 0.036 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.450 0.036 1 2
HS Mercapto radical rSH 1.341   1.377 0.036 1 2
CH2NN diazomethane rC=N 1.300   1.336 0.036 1 2
C4H6 Cyclobutene rCC 1.517   1.553 0.036 1 3
DS Mercapto-d rSD 1.341   1.377 0.036 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.587 0.036 3 6
DO Hydroxyl-d rDO 0.970   1.006 0.036 1 2
OH Hydroxyl radical rOH 0.970   1.006 0.036 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.746 0.037 1 3
SiH Silylidyne rSiH 1.520   1.558 0.038 1 2
BF3 Borane, trifluoro- rBF 1.307   1.345 0.038 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.215 0.038 1 2
C6H5OCH3 Anisole rCO 1.433   1.472 0.039 7 8
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.314 0.040 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.314 0.040 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.232 0.040 2 4
MgH magnesium monohydride rMgH 1.730   1.770 0.041 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.357 0.041 1 3
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.333 0.041 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.959 0.042 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.959 0.042 1 2
HNCO Isocyanic acid rC=O 1.164   1.206 0.042 3 4
HOBr Hypobromous acid rOH 0.961   1.003 0.042 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.735 0.043 1 2
BS boron sulfide rBS 1.609   1.652 0.043 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.171 0.043 1 2
C4H6O Cyclobutanone rCC 1.527   1.571 0.044 2 3
MgH+ magnesium monohydride cation rHMg 1.652   1.697 0.045 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.975 0.045 2 3
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.097 0.046 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.313 0.046 1 2
CP Carbon monophosphide rC#P 1.562   1.609 0.047 1 2
AlH aluminum monohydride rAlH 1.648   1.695 0.047 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.657 0.048 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.822 0.048 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.546 0.049 1 2
CH3OCHO methyl formate rCO 1.334   1.384 0.050 2 3
N2 Nitrogen diatomic rN#N 1.098   1.149 0.051 1 2
F2 Fluorine diatomic rFF 1.412   1.463 0.051 1 2
CH3ONO Methyl nitrite rCO 1.437   1.489 0.052 1 2
BeS beryllium sulfide rBe=S 1.742   1.794 0.052 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.644 0.054 1 2
CF Fluoromethylidyne rCF 1.276   1.330 0.054 1 2
SiF silicon monofluoride rSiF 1.604   1.659 0.054 1 2
CH3OCHO methyl formate rCO 1.437   1.492 0.055 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.930 0.055 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.466 0.055 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.943 0.056 1 2
C3H3NO Oxazole rCO 1.357   1.414 0.057 1 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.652 0.057 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.278 0.061 2 5
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.871 0.061 1 3
SiH3F monofluorosilane rSiF 1.595   1.656 0.061 1 2
AlS Aluminum sulfide rAlS 2.029   2.091 0.062 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.569 0.062 1 2
H2CS Thioformaldehyde rC=S 1.611   1.677 0.066 1 2
BeCl beryllium monochloride rBeCl 1.797   1.863 0.066 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.203 0.067 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.009 0.067 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.745 0.069 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.996 0.071 1 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.538 0.071 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.251 0.071 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.718 0.072 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.996 0.072 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.243 0.072 1 2
PO Phosphorus monoxide rP=O 1.476   1.548 0.072 1 2
BeO beryllium oxide rBe=O 1.331   1.404 0.073 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.434 0.073 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.007 0.073 1 2
NO+ nitric oxide cation rN=O 1.066   1.140 0.074 1 2
HO2 Hydroperoxy radical rOO 1.331   1.406 0.075 1 2
IF Iodine monofluoride rFI 1.910   1.986 0.076 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.835 0.076 1 2
NF nitrogen fluoride rNF 1.317   1.394 0.077 1 2
SiC silicon monocarbide rC-Si 1.722   1.800 0.078 1 2
PF phosphorus monofluoride rFP 1.593   1.671 0.078 1 2
CS carbon monosulfide rC#S 1.535   1.614 0.079 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.582 0.080 1 2
HOBr Hypobromous acid rBrO 1.834   1.915 0.081 2 3
AlC Aluminum carbide rC=Al 1.955   2.036 0.081 1 2
MgS magnesium sulfide rMgS 2.143   2.225 0.083 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.286 0.084 2 4
BrO Bromine monoxide rOBr 1.718   1.802 0.084 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.256 0.085 1 2
SF Monosulfur monofluoride rSF 1.599   1.684 0.085 1 2
OH- hydroxide anion rOH 0.964   1.049 0.085 1 2
AlN Aluminum nitride rN#Al 1.786   1.872 0.086 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.693 0.086 1 2
CH3ONO Methyl nitrite rNO 1.398   1.484 0.086 2 6
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.685 0.089 1 3
F2O Difluorine monoxide rFO 1.405   1.495 0.090 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.811 0.090 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.779 0.090 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.274 0.092 6 7
CH2O2 Dioxirane rCO 1.388 ±0.004 1.481 0.093 1 4
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.069 0.093 1 2
AlO Aluminum monoxide rAlO 1.618   1.713 0.095 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.816 0.097 1 2
HNO3 Nitric acid rNO 1.406   1.504 0.098 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.614 0.098 4 5
LiCl lithium chloride rLiCl 2.021 ±0.000 2.120 0.099 1 2
ClCN chlorocyanogen rCCl 1.629   1.729 0.100 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.905 0.101 8 9
N2O3 Dinitrogen trioxide rN=O 1.142   1.244 0.102 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.602 0.102 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.612 0.103 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.909 0.105 5 8
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.550 0.107 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.704 0.108 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.575 0.109 1 2
MgCl magnesium monochloride rMgCl 2.199   2.312 0.113 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.083 0.116 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.663 0.118 1 4
Li2 Lithium diatomic rLiLi 2.673   2.792 0.119 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.533 0.121 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.912 0.122 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.662 0.123 1 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.388 0.123 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.736 0.124 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.710 0.125 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 2.055 0.125 1 2
SO Sulfur monoxide rS=O 1.481   1.607 0.126 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.758 0.129 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.667 0.137 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.382 0.139 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.563 0.139 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.168 0.148 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.228 0.151 1 2
HOCl hypochlorous acid rClO 1.691   1.842 0.151 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.187 0.154 1 4
PN Phosphorus mononitride rP#N 1.491   1.646 0.155 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.287 0.157 1 2
PO- phosphorus monoxide anion rOP 1.540   1.698 0.158 1 2
CCl2O Phosgene rCCl 1.737   1.895 0.158 2 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.921 0.158 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.212 0.162 1 2
Si2 Silicon diatomic rSiSi 2.246   2.414 0.168 1 2
FO Oxygen monofluoride rFO 1.354   1.526 0.171 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.919 0.172 1 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.844 0.177 1 2
As2 Arsenic diatomic rAs#As 2.103   2.281 0.179 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.594 0.180 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.184 0.181 1 2
CCl2 dichloromethylene rCCl 1.711   1.895 0.184 1 2
O2 Oxygen diatomic rO=O 1.208   1.392 0.184 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.626 0.186 1 2
P2 Phosphorus diatomic rP#P 1.893   2.081 0.188 1 2
PS phosphorus sulfide rP=S 1.900   2.090 0.190 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.255 0.193 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.600 0.196 1 4
CCl carbon monochloride rCCl 1.649   1.856 0.207 1 2
SCl sulfur monochloride rSCl 1.975   2.183 0.207 1 2
Br2 Bromine diatomic rBrBr 2.281   2.489 0.208 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.380 0.214 1 2
SSO Disulfur monoxide rS=O 1.456   1.672 0.215 1 2
CH3COCl Acetyl Chloride rCCl 1.798   2.019 0.221 1 4
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.691 0.222 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.543 0.222 1 2
SSO Disulfur monoxide rS=S 1.884   2.108 0.224 2 3
As4 Arsenic tetramer rAsAs 2.435   2.665 0.230 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.370 0.234 1 2
PCl phosphorus chloride rPCl 2.018   2.255 0.238 1 2
I2 Iodine diatomic rII 2.665   2.918 0.253 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.899 0.258 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.973 0.260 1 4
CaCl calcium monochloride rClCa 2.437   2.700 0.263 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.257 0.269 1 2
S2 Sulfur diatomic rS=S 1.889   2.164 0.275 1 2
C3H3NO Oxazole rCH 1.075   1.430 0.355 3 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.402 0.362 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.259 0.367 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.467 0.380 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 2.574 0.971 1 3
392 molecules.