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 B3PW91/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.020 -0.199 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.630 -0.094 1 2
Si2 Silicon diatomic rSiSi 2.246   2.161 -0.085 1 2
LiO lithium oxide rLiO 1.688   1.608 -0.080 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.666 -0.079 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.525 -0.051 11 15
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.002 -0.050 1 2
CuH Copper monohydride rHCu 1.463   1.415 -0.048 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.515 -0.045 3 5
C6H6 Fulvene rCH 1.130 ±0.030 1.086 -0.044 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.206 -0.040 1 2
C6H5OCH3 Anisole rCO 1.399   1.361 -0.038 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.500 -0.036 1 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.740 -0.036 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.438 -0.034 6 8
NaF sodium fluoride rNaF 1.926 ±0.000 1.895 -0.031 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.348 -0.029 5 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.533 -0.028 1 5
CH2O2 Dioxirane rOO 1.516 ±0.003 1.490 -0.026 4 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.491 -0.023 3 9
C2H2O2 Ethanedial rCH 1.132   1.109 -0.023 1 3
C7H16 heptane rCH 1.121 ±0.007 1.100 -0.021 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.091 -0.021 1 5
C6H5OCH3 Anisole rCO 1.433   1.412 -0.021 7 8
C4H5NO 3-Methylisoxazole rCC 1.514   1.493 -0.021 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.485 -0.020 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.493 -0.020 9 10
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.095 -0.020 2 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.511 -0.019 1 2
F2 Fluorine diatomic rFF 1.412   1.393 -0.019 1 2
C9H8 Indene rCC 1.415 ±0.170 1.397 -0.018 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.533 -0.018 9 12
C5H9N Pentanenitrile rCC 1.478   1.461 -0.017 4 6
As4 Arsenic tetramer rAsAs 2.435   2.418 -0.017 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.963 -0.017 6 8
C4H4N2 Succinonitrile rCC 1.561   1.544 -0.017 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.094 -0.017 3 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.515 -0.016 1 2
LiOH lithium hydroxide rOH 0.969   0.953 -0.016 1 3
C3H8O2 Methane, dimethoxy- rCO 1.432   1.416 -0.016 4 6
As2 Arsenic diatomic rAs#As 2.103   2.086 -0.016 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.355 -0.015 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.089 -0.015 1 7
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.430 -0.015 7 8
N2O3 Dinitrogen trioxide rN=O 1.217   1.203 -0.014 2 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.250 -0.014 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.091 -0.014 2 5
C4H4N2 1,3-Diazine rC:N 1.350   1.336 -0.014 3 5
N(CH3)3 Trimethylamine rCH 1.109   1.095 -0.014 2 8
CH3ONO Methyl nitrite rNO 1.398   1.384 -0.014 2 6
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.459 -0.014 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.354 -0.014 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.458 -0.013 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.517 -0.013 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.505 -0.013 3 7
HSe Selenium monohydride rHSe 1.475 ±0.010 1.463 -0.012 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.338 -0.012 1 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.414 -0.012 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.523 -0.012 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.464 -0.011 3 4
C5H8 Cyclopentene rCC 1.518   1.507 -0.011 2 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.387 -0.011 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.486 -0.011 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.404 -0.011 3 4
C3H4O Cyclopropanone rCC 1.575   1.565 -0.010 3 4
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.492 -0.010 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.319 -0.010 1 7
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
FO Oxygen monofluoride rFO 1.354   1.344 -0.010 1 2
HNO3 Nitric acid rNO 1.406   1.396 -0.010 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.335 -0.010 1 2
C3H6O Propylene oxide rCC 1.513   1.503 -0.010 2 6
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.080 -0.010 1 3
CH2NN diazomethane rC=N 1.300   1.291 -0.009 1 2
HO2 Hydroperoxy radical rOO 1.331   1.321 -0.009 1 2
C4H10O Methyl propyl ether rCO 1.413   1.404 -0.009 1 9
C3H4N2 1H-Imidazole rCN 1.382   1.373 -0.009 1 5
BH+ boron monohydride cation rHB 1.215   1.206 -0.009 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.337 -0.008 2 3
CH3COCl Acetyl Chloride rCC 1.506   1.498 -0.008 1 2
CH3ONO Methyl nitrite rCH 1.102   1.094 -0.008 1 4
B2H6 Diborane rBH 1.200   1.192 -0.008 1 5
OCSe Carbonyl selenide rC=Se 1.709   1.701 -0.008 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.504 -0.008 2 5
C5H5N Pyridine rC:C 1.400   1.392 -0.008 2 5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.500 -0.008 2 6
MgO magnesium oxide rMgO 1.749   1.742 -0.007 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.557 -0.007 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.685 -0.007 1 2
F2O Difluorine monoxide rFO 1.405   1.398 -0.007 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.307 -0.007 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.404 -0.007 1 2
C2H Ethynyl radical rC#C 1.217   1.210 -0.007 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.426 -0.006 8 10
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.286 -0.006 1 2
C8H8 cubane rCH 1.097   1.091 -0.006 1 9
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.559 -0.006 3 4
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.213 -0.006 1 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.518 -0.006 1 3
C7H16 heptane rCC 1.534   1.528 -0.006 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.085 -0.005 1 4
SH+ sulfur monohydride cation rHS 1.374   1.369 -0.005 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.343 -0.005 1 2
HClO4 perchloric acid rHO 0.980   0.975 -0.005 3 6
C6H6 Fulvene rCC 1.476 ±0.008 1.471 -0.005 5 6
C6H8 1,3-Cyclohexadiene rCH 1.100   1.095 -0.005 5 11
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
C4H4N2 Succinonitrile rCC 1.465   1.461 -0.004 1 3
CH3ONO Methyl nitrite rCO 1.437   1.433 -0.004 1 2
NO3 Nitrogen trioxide rNO 1.238   1.233 -0.004 1 2
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
CH2NH Methanimine rCH 1.103   1.099 -0.004 1 3
C4H6 Cyclobutene rCC 1.517   1.513 -0.004 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.083 -0.004 11 12
C4H10O Methyl propyl ether rCC 1.530   1.526 -0.004 5 13
C2H2O2 Ethanedial rCC 1.526   1.522 -0.004 1 2
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
CH3OCHO methyl formate rCO 1.437   1.433 -0.004 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.542 -0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
B2H6 Diborane rBH 1.320   1.317 -0.003 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 3
C3H7SH 1-Propanethiol rCC 1.529   1.526 -0.003 7 10
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
BeO beryllium oxide rBe=O 1.331   1.328 -0.003 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.437 -0.003 1 2
C4H10O Methyl propyl ether rCH 1.107   1.104 -0.003 10 11
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.477 -0.003 1 2
CH3CH2CHO Propanal rCC 1.509   1.506 -0.003 2 3
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
C6H8 1,3-Cyclohexadiene rCC 1.466   1.463 -0.003 2 3
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
C4H6O Cyclobutanone rCC 1.556   1.553 -0.003 3 5
C6H6 Fulvene rC=C 1.355 ±0.004 1.352 -0.003 3 5
C6H8 1,3-Cyclohexadiene rCH 1.090   1.088 -0.002 1 7
KF Potassium Fluoride rKF 2.171 ±0.000 2.169 -0.002 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.940 -0.002 1 2
C6H5OH phenol rCO 1.364   1.362 -0.002 1 7
CH2O2 Dioxirane rCO 1.388 ±0.004 1.386 -0.002 1 4
C4H4N2 1,3-Diazine rCH 1.087   1.085 -0.002 1 7
C3H4N2 1H-Imidazole rCN 1.377   1.375 -0.002 3 9
H2Se Hydrogen selenide rHSe 1.460   1.458 -0.002 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 4
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.414 -0.002 1 5
C4H10O Ethoxy ethane rCC 1.517   1.515 -0.002 2 4
CH3CH2CH2CH3 Butane rCC 1.531   1.529 -0.002 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.080 -0.002 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.096 -0.002 3 7
C6H12 Cyclohexane rCH 1.101   1.100 -0.002 1 7
P2+ phosphorus dimer cation rPP 1.986   1.984 -0.002 1 2
BN boron nitride rB=N 1.325   1.324 -0.001 1 2
NF nitrogen fluoride rNF 1.317   1.316 -0.001 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.413 -0.001 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.363 -0.001 8 9
C3H4N2 1H-Pyrazole rCH 1.083   1.082 -0.001 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.087 -0.001 2 3
HF+ hydrogen fluoride cation rHF 1.014   1.013 -0.001 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.447 -0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.096 -0.001 5 6
CH3ONO Methyl nitrite rCH 1.090   1.089 -0.001 1 3
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
C6H5OH phenol rC:C 1.398   1.397 -0.001 1 2
CH2CO Ketene rCH 1.083   1.082 -0.001 1 4
CH3NC methyl isocyanide rCH 1.094   1.093 -0.001 1 4
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.268 -0.001 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.086 -0.000 3 7
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.470 -0.000 1 5
CH3CH(NH2)COOH Alanine rCC 1.544   1.544 -0.000 3 4
CH3CH2CHO Propanal rCH 1.115   1.115 -0.000 3 10
C3H4N2 1H-Pyrazole rCH 1.080   1.080 -0.000 3 4
C4H10O Ethoxy ethane rCO 1.411   1.411 -0.000 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.676 -0.000 1 2
SiN Silicon nitride rSiN 1.575   1.575 -0.000 1 2
CH3OCHO methyl formate rCH 1.101   1.101 -0.000 3 8
PH+ phosphorus monohydride cation rHP 1.435   1.435 -0.000 1 2
C4H10O Methyl propyl ether rCH 1.093   1.093 0.000 5 6
CH3COCl Acetyl Chloride rC=O 1.187   1.187 0.000 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.514 0.000 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.098 0.000 2 6
O2 Oxygen diatomic rO=O 1.208   1.208 0.000 1 2
CH3CHO Acetaldehyde rCH 1.114   1.114 0.000 1 4
O2+ diatomic oxygen cation rOO 1.116   1.117 0.001 1 2
N3 azide radical rNN 1.181   1.182 0.001 1 2
CP Carbon monophosphide rC#P 1.562   1.563 0.001 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.079 0.001 3 4
CN Cyano radical rC#N 1.172   1.173 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.529 0.001 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.471 0.001 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.203 0.001 2 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.317 0.001 1 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.096 0.001 2 6
C3H8 Propane rCH 1.096   1.098 0.002 1 4
CH3NO3 Methyl nitrate rNO 1.402   1.404 0.002 1 4
C4H8 cyclobutane rCH 1.093   1.095 0.002 1 5
D2 Deuterium diatomic rDD 0.742   0.743 0.002 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.092 0.002 1 4
PN Phosphorus mononitride rP#N 1.491   1.493 0.002 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
HD Deuterium hydride rDH 0.741   0.743 0.002 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.102 0.002 1 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.094 0.002 1 3
H2CS Thioformaldehyde rC=S 1.611   1.613 0.002 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.226 0.002 1 2
C4H10O Ethoxy ethane rCH 1.092   1.094 0.002 4 10
C4H6 Cyclobutene rCH 1.094   1.096 0.002 3 7
MgF Magnesium monofluoride rMgF 1.750   1.752 0.002 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.465 0.002 2 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.097 0.002 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.089 0.003 3 8
CH3NO3 Methyl nitrate rCH 1.088   1.091 0.003 5 6
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.473 0.003 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.093 0.003 1 2
C4H10O Methyl propyl ether rCH 1.094   1.097 0.003 13 14
ClCN chlorocyanogen rC#N 1.161   1.163 0.003 2 3
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
C3H4N2 1H-Imidazole rCH 1.079   1.082 0.003 7 8
C4H10O Methyl propyl ether rCH 1.099   1.102 0.003 1 2
C4H8 cyclobutane rCH 1.091   1.094 0.003 1 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.087 0.003 2 6
C2H2 Acetylene rC#C 1.203   1.206 0.003 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.095 0.003 3 9
CH3OCHO methyl formate rCH 1.086   1.089 0.003 1 5
C2H2 Acetylene rCH 1.063   1.067 0.003 1 3
OCSe Carbonyl selenide rC=O 1.159   1.162 0.003 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
C4H10O Methyl propyl ether rCO 1.408   1.411 0.003 9 10
C4H10O Methyl propyl ether rCH 1.091   1.094 0.003 5 8
C6H12 Cyclohexane rCH 1.093   1.097 0.004 1 13
C4H10O Methyl propyl ether rCC 1.516   1.520 0.004 10 13
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
C4H6 Cyclobutene rCH 1.083   1.087 0.004 1 5
C6H5OH phenol rCH 1.082   1.086 0.004 4 11
C5H10 2-Pentene, (Z)- rCH 1.092   1.096 0.004 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.426 0.004 5 14
LiCl- lithium chloride anion rLiCl 2.180   2.184 0.004 1 2
C4H10O Ethoxy ethane rCH 1.090   1.094 0.004 4 12
C2H5F fluoroethane rCH 1.091 ±0.007 1.095 0.004 2 6
C3H4N2 1H-Imidazole rCH 1.078   1.081 0.004 5 6
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.341 0.004 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.146 0.004 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.094 0.004 9 11
CH3OCHO methyl formate rCO 1.334   1.338 0.004 2 3
BO boron monoxide rB=O 1.205   1.209 0.004 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.084 0.004 5 11
C5H5N Pyridine rC:C 1.390   1.394 0.004 3 5
C4H10O Ethoxy ethane rCH 1.100   1.104 0.004 2 6
AsH3 Arsine rHAs 1.511 ±0.000 1.515 0.004 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.120 0.004 1 2
C2H5N Aziridine rCH 1.083   1.087 0.004 3 5
CCl2O Phosgene rC=O 1.177   1.181 0.004 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.095 0.005 8 10
CH2NN diazomethane rHC 1.075   1.080 0.005 1 4
C6H5OH phenol rCH 1.084   1.089 0.005 2 9
C2H5N Aziridine rCH 1.084   1.089 0.005 3 6
CH2CHF Ethene, fluoro- rCH 1.082   1.087 0.005 1 4
P2 Phosphorus diatomic rP#P 1.893   1.898 0.005 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.100 0.005 1 2
H2O Water rOH 0.958 ±0.000 0.963 0.005 1 2
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.097 0.005 5 7
C6H6 Fulvene rCH 1.078 ±0.005 1.083 0.005 3 9
CH2NN diazomethane rN=N 1.139   1.144 0.005 2 3
BH3 boron trihydride rBH 1.190   1.195 0.005 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.342 0.005 3 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.922 0.005 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.175 0.005 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.094 0.005 9 10
CHONH2 formamide rNH 1.001   1.006 0.005 3 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.556 0.005 3 6
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.068 0.005 4 5
NO+ nitric oxide cation rN=O 1.066   1.071 0.005 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.085 0.006 2 5
GeH germylidene rHGe 1.588   1.594 0.006 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.922 0.006 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.092 0.006 2 7
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.320 0.006 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.096 0.006 1 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.718 0.006 2 6
P2H4 H2PPH2 rPH 1.417   1.423 0.006 1 3
C4H6O Cyclobutanone rCC 1.527   1.533 0.006 2 3
CH3CCH propyne rCH 1.060   1.066 0.006 3 4
C3H4 cyclopropene rCH 1.088   1.094 0.006 1 6
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.522 0.006 10 13
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.115 0.007 1 5
BeS beryllium sulfide rBe=S 1.742   1.748 0.007 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.512 0.007 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.087 0.007 2 6
CH3CHS Thioacetaldehyde rCH 1.089   1.096 0.007 1 4
C4H4N2 1,3-Diazine rCH 1.082   1.089 0.007 2 8
CH3ONO Methyl nitrite rN=O 1.182   1.189 0.007 6 7
C3H4 cyclopropene rCH 1.072   1.079 0.007 2 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.173 0.007 1 2
N2 Nitrogen diatomic rN#N 1.098   1.105 0.007 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.335 0.007 2 6
NH+ imidogen cation rHN 1.070 ±0.001 1.077 0.007 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.084 0.007 2 5
DO Hydroxyl-d rDO 0.970   0.977 0.007 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.487 0.007 1 2
OH Hydroxyl radical rOH 0.970   0.977 0.007 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.471 0.007 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.184 0.007 1 2
CHONH2 formamide rNH 1.001   1.008 0.007 3 5
CF Fluoromethylidyne rCF 1.276   1.283 0.007 1 2
P2H4 H2PPH2 rPH 1.414   1.421 0.007 1 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.500 0.007 2 3
CH2CO Ketene rC=O 1.162   1.169 0.007 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.095 0.008 1 2
HO2 Hydroperoxy radical rOH 0.971   0.978 0.008 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.274 0.008 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.894 0.008 1 2
SiH3Cl chlorosilane rSiH 1.475   1.483 0.008 1 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.282 0.008 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.282 0.008 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
ClCN chlorocyanogen rCCl 1.629   1.637 0.008 1 2
LiOH lithium hydroxide rLiO 1.582   1.589 0.008 1 2
C3H3NO Oxazole rCO 1.357   1.366 0.008 1 5
HOBr Hypobromous acid rOH 0.961   0.969 0.008 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.498 0.008 8 14
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.833 0.008 1 2
NH Imidogen rNH 1.036   1.045 0.009 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.799 0.009 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.107 0.009 3 5
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.335 0.009 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.934 0.009 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.137 0.009 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.466 0.009 2 5
HNCO Isocyanic acid rC=O 1.164   1.173 0.009 3 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.201 0.009 2 4
CHBr3 bromoform rCBr 1.924 ±0.005 1.933 0.009 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.606 0.010 1 2
SiH3F monofluorosilane rSiH 1.476   1.486 0.010 1 3
C2H3 vinyl rCH 1.085   1.095 0.010 2 4
BF3 Borane, trifluoro- rBF 1.307   1.317 0.010 1 2
SH Mercapto radical rSH 1.341   1.351 0.010 1 2
BS boron sulfide rBS 1.609   1.619 0.010 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.087 0.010 1 2
DS Mercapto-d rSD 1.341   1.351 0.010 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.096 0.010 3 5
CS carbon monosulfide rC#S 1.535   1.545 0.010 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.089 0.010 3 9
CH3NHCH3 Dimethylamine rCH 1.084   1.094 0.010 3 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.731 0.011 2 5
C6H5OH phenol rCH 1.076   1.087 0.011 3 10
BeH beryllium monohydride rBeH 1.343   1.353 0.011 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.508 0.011 1 2
BeF Beryllium monofluoride rBeF 1.361   1.372 0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.815 0.011 8 9
C5H8 Spiropentane rCC 1.470   1.481 0.011 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.177 0.011 2 3
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.048 0.011 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.747 0.011 1 2
PH phosphorus monohydride rPH 1.422   1.434 0.011 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.945 0.011 1 2
MgS magnesium sulfide rMgS 2.143   2.154 0.012 1 2
NH2CONH2 Urea rNH 0.998   1.009 0.012 4 8
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.091 0.012 1 9
SiO Silicon monoxide rSiO 1.510 ±0.000 1.522 0.012 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.787 0.012 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.360 0.012 1 2
C2 Carbon diatomic rC=C 1.243   1.255 0.013 1 2
PS phosphorus sulfide rP=S 1.900   1.913 0.013 1 2
AlS Aluminum sulfide rAlS 2.029   2.042 0.013 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.777 0.013 1 3
CH Methylidyne rCH 1.120   1.133 0.013 1 2
AlN Aluminum nitride rN#Al 1.786   1.800 0.014 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.668 0.014 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.621 0.014 1 2
C3H7N Cyclopropylamine rCH 1.080   1.094 0.014 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.667 0.015 1 2
OH- hydroxide anion rOH 0.964   0.979 0.015 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.273 0.015 1 2
BeCl beryllium chloride rBeCl 1.797   1.812 0.015 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.524 0.015 2 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.458 0.015 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.945 0.015 1 2
AlO Aluminum monoxide rAlO 1.618   1.633 0.015 1 2
CCl2O Phosgene rCCl 1.737   1.752 0.016 2 3
C4H10O Methyl propyl ether rCH 1.086   1.102 0.016 1 4
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.891 0.016 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.440 0.016 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.593 0.016 1 5
SeO Selenium monoxide rSeO 1.639 ±0.001 1.656 0.017 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.399 0.017 1 4
CH3CH2OH Ethanol rCH 1.086   1.103 0.017 2 8
AlC Aluminum carbide rC=Al 1.955   1.972 0.017 1 2
MgOH magnesium hydroxide rOH 0.940   0.957 0.017 1 3
HOBr Hypobromous acid rBrO 1.834   1.851 0.017 2 3
Br2 Bromine diatomic rBrBr 2.281   2.298 0.017 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.776 0.017 1 2
BH Boron monohydride rBH 1.232   1.250 0.018 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.522 0.018 1 2
SiH3F monofluorosilane rSiF 1.595   1.613 0.018 1 2
SiH Silylidyne rSiH 1.520   1.538 0.018 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.620 0.018 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.372 0.019 5 10
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.324 0.019 2 4
C5H10 2-Pentene, (E)- rCC 1.484   1.503 0.019 4 11
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.829 0.019 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.817 0.019 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.665 0.019 1 2
HOCl hypochlorous acid rClO 1.691   1.710 0.020 1 3
PO Phosphorus monoxide rP=O 1.476   1.496 0.020 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.070 0.020 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.765 0.020 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.527 0.020 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.381 0.020 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.797 0.020 1 4
N(CH3)3 Trimethylamine rCH 1.088   1.108 0.020 2 5
SiF silicon monofluoride rSiF 1.604   1.625 0.020 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.740 0.021 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.487 0.021 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.795 0.021 1 3
C2H Ethynyl radical rCH 1.047   1.067 0.021 1 3
C3H5 Allyl radical rCH 1.069   1.090 0.021 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.825 0.021 5 8
MgH magnesium monohydride rMgH 1.730   1.751 0.021 1 2
C4H4N2 Pyridazine rCH 1.064   1.086 0.022 1 5
SF Monosulfur monofluoride rSF 1.599   1.621 0.022 1 2
C3O2 Carbon suboxide rC=O 1.146   1.169 0.023 2 4
PF phosphorus monofluoride rFP 1.593   1.615 0.023 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.844 0.023 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.954 0.024 2 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.057 0.024 1 4
SiF4 Silicon tetrafluoride rSiF 1.554   1.578 0.024 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.652 0.024 1 2
S2 Sulfur diatomic rS=S 1.889   1.914 0.025 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.615 0.025 1 2
AlH aluminum monohydride rAlH 1.648   1.673 0.025 1 2
PCl phosphorus chloride rPCl 2.018   2.043 0.025 1 2
SSO Disulfur monoxide rS=O 1.456   1.482 0.026 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.046 0.026 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.788 0.026 1 3
SSO Disulfur monoxide rS=S 1.884   1.911 0.026 2 3
C3O2 Carbon suboxide rC=C 1.251   1.277 0.026 1 2
BrO Bromine monoxide rOBr 1.718   1.745 0.028 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.164 0.028 1 2
CCl2 dichloromethylene rCCl 1.711   1.740 0.028 1 2
B2 Boron diatomic rBB 1.590   1.619 0.029 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.091 0.029 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.641 0.029 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.921 0.029 1 2
SCl sulfur monochloride rSCl 1.975   2.005 0.030 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.625 0.030 1 2
SO Sulfur monoxide rS=O 1.481   1.511 0.030 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.443 0.030 1 2
CCl carbon monochloride rCCl 1.649   1.680 0.030 1 2
PO- phosphorus monoxide anion rOP 1.540   1.571 0.031 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.446 0.032 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.643 0.032 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.566 0.032 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.196 0.033 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.021 0.033 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.163 0.033 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.053 0.033 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.091 0.033 12 13
PCl5 Phosphorus pentachloride rPCl 2.124   2.158 0.034 1 5
MgCl magnesium monochloride rMgCl 2.199   2.233 0.034 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.466 0.035 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.620 0.035 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.756 0.035 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.536 0.036 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.784 0.037 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.060 0.040 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.282 0.040 1 2
MgOH magnesium hydroxide rMgO 1.767   1.809 0.042 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.588 0.043 1 4
NaLi lithium sodium rLiNa 2.889   2.932 0.043 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.445 0.045 2 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.688 0.047 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.740 0.051 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.456 0.052 1 4
KCl Potassium Chloride rKCl 2.667 ±0.000 2.724 0.057 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.141 0.060 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.032 0.065 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.665 0.067 1 2
Li2 Lithium diatomic rLiLi 2.673   2.761 0.088 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.065 0.089 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.116 0.113 1 2
CaCl calcium monochloride rClCa 2.437   2.559 0.122 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.283 0.243 1 3
C3H3NO Oxazole rCH 1.075   1.386 0.311 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.404 0.317 1 2
492 molecules.