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 B3PW91/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.323 -0.756 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.903 -0.148 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.597 -0.148 1 2
LiO lithium oxide rLiO 1.688   1.562 -0.126 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.617 -0.107 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.832 -0.094 1 2
CuH Copper monohydride rHCu 1.463   1.371 -0.091 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.440 -0.062 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.426 -0.046 6 8
ScH Scandium monohydride rHSc 1.775 ±0.000 1.731 -0.044 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.086 -0.044 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.204 -0.042 1 2
LiOH lithium hydroxide rLiO 1.582   1.541 -0.041 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.537 -0.039 11 15
KF Potassium Fluoride rKF 2.171 ±0.000 2.133 -0.038 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.529 -0.035 1 2
MgOH magnesium hydroxide rMgO 1.767   1.735 -0.032 1 2
C2H2O2 Ethanedial rCH 1.132   1.103 -0.029 1 3
MgF Magnesium monofluoride rMgF 1.750   1.727 -0.023 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.537 -0.023 3 5
C5H9N Pentanenitrile rCC 1.478   1.456 -0.022 4 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.091 -0.021 1 5
C7H16 heptane rCH 1.121 ±0.007 1.100 -0.021 1 8
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.526 -0.020 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.487 -0.018 1 5
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
MgO magnesium oxide rMgO 1.749   1.731 -0.018 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.496 -0.018 1 8
C9H8 Indene rCC 1.415 ±0.170 1.398 -0.017 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.519 -0.017 1 5
C6H5OCH3 Anisole rCO 1.399   1.383 -0.016 1 7
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.095 -0.016 3 4
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.099 -0.016 2 6
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.089 -0.015 1 7
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.353 -0.015 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.430 -0.015 7 8
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.362 -0.015 5 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.547 -0.014 1 5
C4H5N (E)-2-Butenenitrile rCC 1.432   1.418 -0.014 8 10
N(CH3)3 Trimethylamine rCH 1.109   1.096 -0.013 2 8
P2+ phosphorus dimer cation rPP 1.986   1.974 -0.012 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.093 -0.012 2 5
As4 Arsenic tetramer rAsAs 2.435   2.425 -0.010 1 2
C4H4N2 Succinonitrile rCC 1.465   1.455 -0.010 1 3
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
C2H2O2 Ethanedial rCC 1.526   1.516 -0.010 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.080 -0.010 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.764 -0.010 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.335 -0.010 2 3
SH+ sulfur monohydride cation rHS 1.374   1.365 -0.009 1 2
C3H6O Propylene oxide rCC 1.513   1.505 -0.008 2 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.306 -0.008 1 2
CH3CH2CHO Propanal rCH 1.103   1.095 -0.008 1 6
B2H6 Diborane rBH 1.200   1.192 -0.008 1 5
CH3ONO Methyl nitrite rCH 1.102   1.094 -0.008 1 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.341 -0.008 1 2
BH+ boron monohydride cation rHB 1.215   1.207 -0.007 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.524 -0.007 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.083 -0.007 1 4
CH3COCl Acetyl Chloride rCC 1.506   1.499 -0.007 1 2
CH3OCHO methyl formate rCH 1.101   1.095 -0.006 3 8
CH3CH2CHO Propanal rCH 1.115   1.109 -0.006 3 10
Br2 Bromine diatomic rBrBr 2.281   2.275 -0.006 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.165 -0.006 1 2
C2H Ethynyl radical rC#C 1.217   1.211 -0.006 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.077 -0.006 5 6
PH+ phosphorus monohydride cation rHP 1.435   1.430 -0.006 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.937 -0.005 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.546 -0.005 9 12
CH2NH Methanimine rCH 1.103   1.098 -0.005 1 3
CH3CHO Acetaldehyde rCH 1.114   1.109 -0.005 1 4
C3H4N2 1H-Pyrazole rCH 1.082   1.077 -0.005 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.082 -0.005 11 12
C5H5N Pyridine rC:C 1.400   1.395 -0.005 2 5
CH2NN diazomethane rC=N 1.300   1.296 -0.004 1 2
C4H10O Methyl propyl ether rCH 1.107   1.103 -0.004 10 11
C4H4N2 Succinonitrile rCC 1.561   1.557 -0.004 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.083 -0.004 1 7
CH2O2 Dioxirane rCH 1.090 ±0.002 1.086 -0.004 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.076 -0.004 3 4
C6H8 1,3-Cyclohexadiene rCH 1.100   1.096 -0.004 5 11
P2 Phosphorus diatomic rP#P 1.893   1.890 -0.004 1 2
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
CH3CH2CHO Propanal rCH 1.105   1.102 -0.003 2 8
C6H8 1,3-Cyclohexadiene rCH 1.090   1.087 -0.003 1 7
CH3NO3 Methyl nitrate rCH 1.095   1.092 -0.003 5 8
C3H4N2 1H-Imidazole rCH 1.079   1.076 -0.003 3 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.221 -0.003 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.262 -0.003 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.076 -0.002 7 8
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.478 -0.002 1 2
CH2 Methylene rCH 1.085   1.083 -0.002 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.823 -0.002 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.075 -0.002 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.511 -0.002 9 10
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.506 -0.002 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.098 -0.002 3 6
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.291 -0.002 1 2
CH3CH2CHO Propanal rCH 1.096   1.095 -0.001 1 5
C3H4N2 1H-Imidazole rCH 1.078   1.076 -0.001 5 6
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
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.513 -0.001 3 9
C6H12 Cyclohexane rCH 1.101   1.100 -0.001 1 7
CH3NHCH3 Dimethylamine rCH 1.098   1.097 -0.001 3 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.085 -0.001 3 7
C6H5OH phenol rC:C 1.398   1.397 -0.001 1 2
As2 Arsenic diatomic rAs#As 2.103   2.102 -0.001 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.090 -0.000 1 4
CH3ONO Methyl nitrite rCH 1.090   1.090 -0.000 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.654 -0.000 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.097 -0.000 5 6
B2H6 Diborane rBH 1.320   1.320 -0.000 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.355 0.000 3 5
CH2CO Ketene rCH 1.083   1.083 0.000 1 4
C4H6 Cyclobutene rCH 1.094   1.094 0.000 3 7
C3H4 cyclopropene rCH 1.072   1.072 0.000 2 4
CH3NC methyl isocyanide rCH 1.094   1.094 0.000 1 4
C4H10O Methyl propyl ether rCH 1.093   1.094 0.001 5 6
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
C4H4N2 1,3-Diazine rC:N 1.350   1.351 0.001 3 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.091 0.001 1 4
C2H5N Aziridine rCH 1.083   1.084 0.001 3 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.513 0.001 2 5
CP Carbon monophosphide rC#P 1.562   1.563 0.001 1 2
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
H2CS Thioformaldehyde rC=S 1.611   1.612 0.001 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.081 0.001 5 11
C4H8 cyclobutane rCH 1.093   1.095 0.001 1 5
C3H6 Cyclopropane rCH 1.083   1.084 0.001 1 4
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
C4H4N2 1,3-Diazine rCH 1.082   1.083 0.001 2 8
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.086 0.002 2 6
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.339 0.002 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.064 0.002 4 5
CH3CH2CHO Propanal rCC 1.509   1.511 0.002 2 3
C6H5OH phenol rCH 1.082   1.084 0.002 4 11
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.097 0.002 2 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.097 0.002 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.092 0.002 2 5
PS phosphorus sulfide rP=S 1.900   1.902 0.002 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.080 0.002 3 9
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.363 0.002 1 2
C3H8 Propane rCH 1.096   1.098 0.002 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.100 0.002 2 6
C2H2 Acetylene rC#C 1.203   1.205 0.002 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.649 0.003 1 2
C5H8 Cyclopentene rCC 1.518   1.521 0.003 2 4
C6H8 1,3-Cyclohexadiene rCC 1.466   1.469 0.003 2 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.111 0.003 1 5
C2H5N Aziridine rCH 1.084   1.087 0.003 3 6
CH2CHF Ethene, fluoro- rCH 1.082   1.085 0.003 1 4
C4H10O Ethoxy ethane rCH 1.100   1.103 0.003 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.474 0.003 1 2
C4H10O Methyl propyl ether rCH 1.099   1.102 0.003 1 2
C6H5OH phenol rCH 1.084   1.087 0.003 2 9
C4H10O Methyl propyl ether rCH 1.094   1.097 0.003 13 14
CH3OCHO methyl formate rCH 1.086   1.089 0.003 1 5
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
NS+ nitrogen sulfide cation rNS 1.440   1.443 0.003 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.517 0.003 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.089 0.003 3 8
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.473 0.003 1 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.103 0.003 1 11
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.169 0.003 1 2
C4H10O Ethoxy ethane rCH 1.092   1.096 0.004 4 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.096 0.004 1 3
CH3NO3 Methyl nitrate rCH 1.088   1.092 0.004 5 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.022 0.004 2 6
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.474 0.004 1 2
ClCN chlorocyanogen rCCl 1.629   1.633 0.004 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.099 0.004 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.095 0.004 2 6
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.430 0.004 1 2
C4H10O Ethoxy ethane rCH 1.090   1.094 0.004 4 12
CH2NN diazomethane rHC 1.075   1.080 0.005 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.095 0.005 2 7
P2H4 H2PPH2 rPH 1.417   1.422 0.005 1 3
C5H5N Pyridine rC:C 1.390   1.395 0.005 3 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.342 0.005 3 5
C4H10O Methyl propyl ether rCH 1.091   1.096 0.005 5 8
OCSe Carbonyl selenide rC=Se 1.709   1.714 0.005 1 3
C5H10 2-Pentene, (Z)- rCH 1.092   1.097 0.005 1 2
C6H12 Cyclohexane rCH 1.093   1.098 0.005 1 13
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.097 0.005 3 9
C3H4O Cyclopropanone rCC 1.575   1.580 0.005 3 4
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.085 0.005 2 6
HCl+ hydrogen chloride cation rHCl 1.315   1.320 0.005 1 2
LiOH lithium hydroxide rOH 0.969   0.974 0.005 1 3
GeF Germanium monofluoride rF-Ge 1.745   1.751 0.005 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.095 0.005 8 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.095 0.005 9 11
C3H7SH 1-Propanethiol rCH 1.092   1.097 0.005 5 7
CH2CHCl Ethene, chloro- rCH 1.079   1.085 0.006 2 5
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.274 0.006 1 2
C7H16 heptane rCC 1.534   1.540 0.006 1 2
D2 Deuterium diatomic rDD 0.742   0.747 0.006 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.780 0.006 1 3
CH3I methyl iodide rCH 1.084 ±0.003 1.090 0.006 1 3
H2 Hydrogen diatomic rHH 0.741   0.747 0.006 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.481 0.006 3 4
HD Deuterium hydride rDH 0.741   0.747 0.006 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.092 0.006 2 7
CH3CHS Thioacetaldehyde rCH 1.089   1.095 0.006 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.057 0.006 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.083 0.006 2 5
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.335 0.006 1 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.095 0.006 9 10
SiN Silicon nitride rSiN 1.575   1.582 0.006 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.086 0.007 3 9
P2H4 H2PPH2 rPH 1.414   1.421 0.007 1 4
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.817 0.007 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.936 0.007 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.043 0.007 1 2
CH4 Methane rCH 1.087 ±0.001 1.094 0.007 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.470 0.007 2 3
C4H10O Methyl propyl ether rCC 1.530   1.537 0.007 5 13
BH3 boron trihydride rBH 1.190   1.197 0.007 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.471 0.007 1 2
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
ClCN chlorocyanogen rC#N 1.161   1.168 0.007 2 3
CH3CH2CHO Propanal rCC 1.523   1.531 0.008 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.505 0.008 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.098 0.008 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.488 0.008 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
PF5 Phosphorus pentafluoride rFP 1.577   1.585 0.008 1 5
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.477 0.008 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.526 0.008 3 7
C4H10O Ethoxy ethane rCC 1.517   1.525 0.008 2 4
SiH3Cl chlorosilane rSiH 1.475   1.483 0.008 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.701 0.009 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.482 0.009 1 3
AlS Aluminum sulfide rAlS 2.029   2.038 0.009 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.095 0.009 3 5
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.786 0.009 1 4
CH3CH2CH2CH3 Butane rCC 1.531   1.540 0.009 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.096 0.009 1 2
C6H5OH phenol rCH 1.076   1.085 0.009 3 10
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.539 0.009 1 3
C6H6 Fulvene rCC 1.476 ±0.008 1.485 0.009 5 6
PH phosphorus monohydride rPH 1.422   1.432 0.010 1 2
C2H3 vinyl rCH 1.085   1.095 0.010 2 4
CN Cyano radical rC#N 1.172   1.182 0.010 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.990 0.010 6 8
CH2CHCH2CH3 1-Butene rCC 1.536   1.546 0.010 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.539 0.010 7 10
SiH3F monofluorosilane rSiH 1.476   1.486 0.010 1 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.722 0.010 2 6
PN Phosphorus mononitride rP#N 1.491   1.501 0.010 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.108 0.010 3 5
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.044 0.011 1 4
SH Mercapto radical rSH 1.341   1.351 0.011 1 2
SiF silicon monofluoride rSiF 1.604   1.615 0.011 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.486 0.011 1 2
DS Mercapto-d rSD 1.341   1.351 0.011 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.515 0.011 1 2
CHONH2 formamide rNH 1.001   1.012 0.011 3 6
CHBr3 bromoform rCBr 1.924 ±0.005 1.935 0.011 1 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.286 0.011 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.286 0.011 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.095 0.011 3 9
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.091 0.012 1 9
PCl5 Phosphorus pentachloride rPCl 2.020   2.032 0.012 1 2
MgS magnesium sulfide rMgS 2.143   2.154 0.012 1 2
C4H10O Methyl propyl ether rCC 1.516   1.528 0.012 10 13
PCl phosphorus chloride rPCl 2.018   2.029 0.012 1 2
NH2CONH2 Urea rNH 0.998   1.010 0.012 4 8
BS boron sulfide rBS 1.609   1.621 0.012 1 2
S2 Sulfur diatomic rS=S 1.889   1.902 0.012 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.557 0.013 3 4
SiH3F monofluorosilane rSiF 1.595   1.607 0.013 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.033 0.013 1 3
BeS beryllium sulfide rBe=S 1.742   1.754 0.013 1 2
C4H6O Cyclobutanone rCC 1.556   1.569 0.013 3 5
CHONH2 formamide rNH 1.001   1.014 0.013 3 5
C6H6 Fulvene rCC 1.470 ±0.004 1.483 0.013 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.537 0.013 1 3
SSO Disulfur monoxide rS=S 1.884   1.898 0.014 2 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.939 0.014 1 4
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.233 0.014 1 4
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.075 0.014 1 2
C3H7N Cyclopropylamine rCH 1.080   1.094 0.014 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.549 0.014 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.391 0.014 3 9
LiCl- lithium chloride anion rLiCl 2.180   2.194 0.014 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.463 0.014 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.545 0.015 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.835 0.015 1 2
SiH Silylidyne rSiH 1.520   1.535 0.015 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.605 0.015 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.508 0.015 2 3
N2 Nitrogen diatomic rN#N 1.098   1.113 0.015 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.192 0.015 1 2
CS carbon monosulfide rC#S 1.535   1.550 0.015 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.531 0.015 10 13
C4H10O Methyl propyl ether rCH 1.086   1.102 0.016 1 4
CHClCCl2 Trichloroethylene rCCl 1.720   1.736 0.016 2 5
CH3COCl Acetyl Chloride rC=O 1.187   1.203 0.016 1 3
C3H4N2 1H-Imidazole rCN 1.382   1.398 0.016 1 5
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.891 0.016 1 2
CH3CH2OH Ethanol rCH 1.086   1.102 0.016 2 8
HBr hydrogen bromide rHBr 1.414 ±0.000 1.431 0.017 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.753 0.017 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.183 0.017 2 3
C3H4N2 1H-Imidazole rCN 1.364   1.381 0.017 8 9
C5H10 2-Pentene, (Z)- rCC 1.490   1.507 0.017 8 14
C2 Carbon diatomic rC=C 1.243   1.259 0.017 1 2
Si2 Silicon diatomic rSiSi 2.246   2.263 0.017 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.821 0.017 8 9
C2H5F fluoroethane rCC 1.505 ±0.007 1.522 0.017 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.153 0.017 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.951 0.017 1 2
C3O2 Carbon suboxide rC=C 1.251   1.269 0.018 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.344 0.018 1 2
NO+ nitric oxide cation rN=O 1.066   1.084 0.018 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.018 1 3
AlH+ aluminum monohydride cation rHAl 1.602   1.620 0.018 1 2
PF phosphorus monofluoride rFP 1.593   1.611 0.018 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.546 0.018 1 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.527 0.018 2 3
C6H5OH phenol rCO 1.364   1.383 0.019 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.584 0.019 3 4
C5H8 Spiropentane rCC 1.470   1.489 0.019 1 2
C4H4N2 Pyridazine rCH 1.064   1.083 0.019 1 5
OCSe Carbonyl selenide rC=O 1.159   1.178 0.020 1 2
CH2NN diazomethane rN=N 1.139   1.159 0.020 2 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.370 0.020 1 4
SiF4 Silicon tetrafluoride rSiF 1.554   1.574 0.020 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.390 0.020 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.348 0.020 2 6
C3H6 Cyclopropane rCC 1.501   1.521 0.020 1 2
C6H5OCH3 Anisole rCO 1.433   1.453 0.020 7 8
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.517 0.020 1 2
C3H5 Allyl radical rCH 1.069   1.090 0.021 1 2
H2Se Hydrogen selenide rHSe 1.460   1.481 0.021 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.136 0.021 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.109 0.021 2 5
BeF Beryllium monofluoride rBeF 1.361   1.382 0.021 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.478 0.021 2 5
C4H6 Cyclobutene rCC 1.517   1.538 0.021 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.531 0.021 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.464 0.021 1 2
CCl2O Phosgene rC=O 1.177   1.198 0.022 1 2
SCl sulfur monochloride rSCl 1.975   1.997 0.022 1 2
BeH beryllium monohydride rBeH 1.343   1.365 0.022 1 2
AlO Aluminum monoxide rAlO 1.618   1.640 0.022 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.786 0.023 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.827 0.023 5 8
BH Boron monohydride rBH 1.232   1.256 0.023 1 2
N3 azide radical rNN 1.181   1.205 0.023 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.422 0.024 1 3
CH2CO Ketene rC=O 1.162   1.186 0.024 2 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.915 0.024 1 2
AlN Aluminum nitride rN#Al 1.786   1.810 0.024 1 2
HClO4 perchloric acid rHO 0.980   1.004 0.024 3 6
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.216 0.024 2 4
AlH aluminum monohydride rAlH 1.648   1.672 0.024 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.155 0.025 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.815 0.025 1 3
BN boron nitride rB=N 1.325   1.350 0.025 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.701 0.025 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.637 0.025 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.154 0.025 1 2
I2 Iodine diatomic rII 2.665   2.691 0.026 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.096 0.026 1 2
CH Methylidyne rCH 1.120   1.147 0.027 1 2
AlC Aluminum carbide rC=Al 1.955   1.982 0.027 1 2
C4H6O Cyclobutanone rCC 1.527   1.554 0.027 2 3
C5H10 2-Pentene, (E)- rCC 1.484   1.511 0.027 4 11
AsH3 Arsine rHAs 1.511 ±0.000 1.539 0.028 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.562 0.028 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.614 0.028 1 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.579 0.028 3 6
CCl2O Phosgene rCCl 1.737   1.765 0.029 2 3
SO+ sulfur monoxide cation rO=S 1.424   1.453 0.029 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.246 0.029 2 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.374 0.029 1 2
BeO beryllium oxide rBe=O 1.331   1.360 0.030 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.346 0.030 1 3
PO2 Phosphorus dioxide rP=O 1.467   1.496 0.030 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.462 0.030 4 6
HNCO Isocyanic acid rC=O 1.164   1.194 0.030 3 4
PO Phosphorus monoxide rP=O 1.476   1.507 0.031 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.683 0.031 1 2
SF Monosulfur monofluoride rSF 1.599   1.631 0.032 1 2
MgOH magnesium hydroxide rOH 0.940   0.972 0.032 1 3
MgH magnesium monohydride rMgH 1.730   1.762 0.032 1 2
HO2 Hydroperoxy radical rOH 0.971   1.003 0.032 1 3
HOBr Hypobromous acid rBrO 1.834   1.867 0.033 2 3
BF3 Borane, trifluoro- rBF 1.307   1.340 0.033 1 2
BO boron monoxide rB=O 1.205   1.237 0.033 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.448 0.033 3 4
NaH sodium hydride rNaH 1.887 ±0.000 1.919 0.033 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.157 0.033 1 5
C5H10 2-Pentene, (Z)- rCH 1.058   1.091 0.033 12 13
BCl boron monochloride rBCl 1.719 ±0.000 1.753 0.033 1 2
BeCl beryllium chloride rBeCl 1.797   1.830 0.033 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.642 0.033 1 2
IF Iodine monofluoride rFI 1.910   1.943 0.033 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.465 0.034 1 2
F2 Fluorine diatomic rFF 1.412   1.446 0.034 1 2
CH3OCHO methyl formate rCO 1.334   1.368 0.034 2 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.793 0.034 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.447 0.034 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.449 0.035 1 2
H2O Water rOH 0.958 ±0.000 0.992 0.035 1 2
GeH germylidene rHGe 1.588   1.623 0.035 1 2
C4H10O Methyl propyl ether rCO 1.413   1.448 0.035 1 9
CH3ONO Methyl nitrite rCO 1.437   1.472 0.035 1 2
SSO Disulfur monoxide rS=O 1.456   1.492 0.036 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.024 0.036 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.341 0.036 2 4
NH Imidogen rNH 1.036   1.073 0.036 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.385 0.037 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.448 0.037 1 2
CH3OCHO methyl formate rCO 1.437   1.476 0.039 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.193 0.039 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.646 0.039 1 2
HOBr Hypobromous acid rOH 0.961   1.000 0.039 1 2
MgCl magnesium monochloride rMgCl 2.199   2.239 0.039 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.456 0.040 1 5
PF+ phosphorus monofluoride cation rFP 1.500   1.540 0.040 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.176 0.040 1 2
C3O2 Carbon suboxide rC=O 1.146   1.186 0.040 2 4
N2O3 Dinitrogen trioxide rN=O 1.142   1.183 0.041 1 3
C4H10O Propane, 2-methoxy- rCO 1.422   1.464 0.042 5 14
C4H10O Ethoxy ethane rCO 1.411   1.453 0.042 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.684 0.043 1 3
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.207 0.043 1 2
B2 Boron diatomic rBB 1.590   1.633 0.043 1 2
C3H3NO Oxazole rCO 1.357   1.400 0.043 1 5
DO Hydroxyl-d rDO 0.970   1.013 0.043 1 2
OH Hydroxyl radical rOH 0.970   1.013 0.043 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.589 0.044 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.639 0.044 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.312 0.045 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.399 0.046 5 10
CH3ONO Methyl nitrite rN=O 1.182   1.228 0.046 6 7
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.964 0.046 1 2
C4H10O Methyl propyl ether rCO 1.408   1.454 0.046 9 10
HF Hydrogen fluoride rHF 0.917 ±0.000 0.964 0.047 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.809 0.047 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.555 0.048 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.978 0.048 2 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.251 0.049 2 4
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.370 0.049 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.449 0.049 2 3
CH3COCl Acetyl Chloride rCCl 1.798   1.847 0.049 1 4
SeO Selenium monoxide rSeO 1.639 ±0.001 1.689 0.049 1 2
PO- phosphorus monoxide anion rOP 1.540   1.589 0.049 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.565 0.050 4 5
SO Sulfur monoxide rS=O 1.481   1.531 0.050 1 2
CF Fluoromethylidyne rCF 1.276   1.327 0.051 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.681 0.052 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.774 0.053 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.800 0.053 1 3
C3H8O2 Methane, dimethoxy- rCO 1.382   1.436 0.054 1 4
HF+ hydrogen fluoride cation rHF 1.014   1.068 0.054 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.459 0.055 1 4
ClFO3 Perchloryl fluoride rFCl 1.598   1.653 0.055 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.079 0.059 1 2
HOCl hypochlorous acid rClO 1.691   1.750 0.060 1 3
CCl carbon monochloride rCCl 1.649   1.709 0.060 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.750 0.061 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.037 0.061 1 2
F2O Difluorine monoxide rFO 1.405   1.468 0.063 1 2
CCl2 dichloromethylene rCCl 1.711   1.775 0.064 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.661 0.065 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.032 0.065 1 2
BrO Bromine monoxide rOBr 1.718   1.784 0.066 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.455 0.067 1 4
HO2 Hydroperoxy radical rOO 1.331   1.400 0.069 1 2
FO Oxygen monofluoride rFO 1.354   1.424 0.070 1 2
HNO3 Nitric acid rNO 1.406   1.479 0.073 1 2
NF nitrogen fluoride rNF 1.317   1.392 0.075 1 2
O2+ diatomic oxygen cation rOO 1.116   1.192 0.075 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.320 0.078 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.744 0.078 1 2
CH3ONO Methyl nitrite rNO 1.398   1.477 0.079 2 6
NO- nitric oxide anion rN=O 1.258 ±0.010 1.340 0.082 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.486 0.084 1 4
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.698 0.087 1 2
O2 Oxygen diatomic rO=O 1.208   1.296 0.088 1 2
OH- hydroxide anion rOH 0.964   1.054 0.090 1 2
NaLi lithium sodium rLiNa 2.889   2.983 0.094 1 2
Li2 Lithium diatomic rLiLi 2.673   2.768 0.095 1 2
Cu2 Copper dimer rCuCu 2.220   2.323 0.103 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.235 0.154 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.170 0.167 1 2
CaCl calcium monochloride rClCa 2.437   2.613 0.176 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.273 0.233 1 3
C3H3NO Oxazole rCH 1.075   1.415 0.340 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.448 0.361 1 2
500 molecules.