National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B3LYP/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.269 -0.809 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.597 -0.148 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.913 -0.138 1 2
LiO lithium oxide rLiO 1.688   1.557 -0.131 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.825 -0.101 1 2
CuH Copper monohydride rHCu 1.463   1.372 -0.091 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.424 -0.078 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.085 -0.045 2 7
LiOH lithium hydroxide rLiO 1.582   1.537 -0.044 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.731 -0.044 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.203 -0.043 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.429 -0.043 6 8
LiF lithium fluoride rLiF 1.564 ±0.000 1.524 -0.040 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.134 -0.037 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.542 -0.034 11 15
MgOH magnesium hydroxide rMgO 1.767   1.734 -0.033 1 2
C2H2O2 Ethanedial rCH 1.132   1.103 -0.029 1 3
MgF Magnesium monofluoride rMgF 1.750   1.724 -0.026 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.089 -0.023 1 5
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.541 -0.019 3 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.527 -0.019 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.098 -0.019 1 5
MgO magnesium oxide rMgO 1.749   1.730 -0.019 1 2
C5H9N Pentanenitrile rCC 1.478   1.460 -0.018 4 6
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.094 -0.017 3 4
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.098 -0.017 2 6
C9H8 Indene rCC 1.415 ±0.170 1.399 -0.016 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.088 -0.016 1 7
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.353 -0.015 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.156 -0.014 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.085 -0.014 1 6
N(CH3)3 Trimethylamine rCH 1.109   1.095 -0.014 2 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.522 -0.014 1 5
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.492 -0.014 1 5
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.347 -0.013 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.092 -0.013 2 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.501 -0.013 1 8
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.432 -0.013 7 8
C6H5OCH3 Anisole rCO 1.399   1.387 -0.012 1 7
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.366 -0.011 5 7
C4H5N (E)-2-Butenenitrile rCC 1.432   1.421 -0.011 8 10
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.335 -0.010 2 3
C5H10 2-Pentene, (Z)- rCC 1.561   1.552 -0.009 1 5
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.766 -0.009 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.305 -0.009 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.082 -0.008 1 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.341 -0.008 1 2
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
C2H Ethynyl radical rC#C 1.217   1.209 -0.007 1 2
C4H4N2 Succinonitrile rCC 1.465   1.458 -0.007 1 3
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
CH3OCHO methyl formate rCH 1.101   1.094 -0.007 3 8
C3H4N2 1H-Pyrazole rCH 1.083   1.077 -0.006 5 6
HS+ sulfur monohydride cation rHS 1.374   1.368 -0.006 1 2
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
C3H4N2 1H-Pyrazole rCH 1.082   1.076 -0.006 1 2
CH3CHO Acetaldehyde rCH 1.114   1.108 -0.006 1 4
C4H10O Methyl propyl ether rCH 1.107   1.102 -0.005 10 11
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.082 -0.005 11 12
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.475 -0.005 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.082 -0.005 1 7
C3H4N2 1H-Pyrazole rCH 1.080   1.075 -0.005 3 4
C6H8 1,3-Cyclohexadiene rCH 1.100   1.095 -0.005 5 11
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
C6H8 1,3-Cyclohexadiene rCH 1.090   1.086 -0.004 1 7
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.527 -0.004 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.086 -0.004 1 2
C3H6O Propylene oxide rCC 1.513   1.509 -0.004 2 6
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
CH3NO3 Methyl nitrate rCH 1.095   1.091 -0.004 5 8
C5H5N Pyridine rC:C 1.400   1.397 -0.003 2 5
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.652 -0.003 1 2
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.086 -0.002 2 3
CH2NN diazomethane rC=N 1.300   1.298 -0.002 1 2
C4H6 Cyclobutene rCH 1.083   1.081 -0.002 1 5
C6H12 Cyclohexane rCH 1.101   1.099 -0.002 1 7
CH3COCl Acetyl Chloride rCC 1.506   1.504 -0.002 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.084 -0.002 3 7
CH3NHCH3 Dimethylamine rCH 1.098   1.096 -0.002 3 7
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.095 -0.002 5 6
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.223 -0.001 1 2
CH3ONO Methyl nitrite rCH 1.090   1.089 -0.001 1 3
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.089 -0.001 1 4
CH2CO Ketene rCH 1.083   1.082 -0.001 1 4
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
C4H6 Cyclobutene rCH 1.094   1.093 -0.001 3 7
CH3NC methyl isocyanide rCH 1.094   1.094 -0.000 1 4
C4H10O Methyl propyl ether rCH 1.093   1.093 -0.000 5 6
C3H4 cyclopropene rCH 1.072   1.072 -0.000 2 4
C2H5N Aziridine rCH 1.083   1.083 -0.000 3 5
C3H4 cyclopropene rCH 1.088   1.088 -0.000 1 6
C4H8 cyclobutane rCH 1.093   1.093 -0.000 1 5
C6H6 Fulvene rC=C 1.355 ±0.004 1.355 -0.000 3 5
P2 Phosphorus diatomic rP#P 1.893   1.893 -0.000 1 2
C6H5OH phenol rC:C 1.398   1.398 0.000 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.080 0.000 5 11
CH3CH2SH ethanethiol rCH 1.095   1.095 0.000 1 4
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.551 0.000 9 12
C4H8 cyclobutane rCH 1.091   1.092 0.001 1 6
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.096 0.001 2 6
C4H4N2 1,3-Diazine rCH 1.082   1.083 0.001 2 8
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.085 0.001 2 6
C6H5OH phenol rCH 1.082   1.083 0.001 4 11
C2H2 Acetylene rC#C 1.203   1.204 0.001 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.515 0.001 3 9
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.514 0.001 9 10
C3H8 Propane rCH 1.096   1.097 0.001 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
C6H6 Fulvene rCH 1.078 ±0.005 1.079 0.001 3 9
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
C4H10O Ethoxy ethane rCH 1.100   1.102 0.002 2 6
C2H5N Aziridine rCH 1.084   1.086 0.002 3 6
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
C4H10O Methyl propyl ether rCH 1.094   1.096 0.002 13 14
C6H5OH phenol rCH 1.084   1.086 0.002 2 9
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.110 0.002 1 5
CP Carbon monophosphide rC#P 1.562   1.564 0.002 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.088 0.002 3 8
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.339 0.002 1 2
C4H10O Methyl propyl ether rCH 1.099   1.101 0.002 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.477 0.002 1 2
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
C4H4N2 Succinonitrile rCC 1.561   1.563 0.002 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.352 0.002 3 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.102 0.002 1 11
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.101 0.002 2 6
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.080 0.003 1 2
CH3CH2SH ethanethiol rCH 1.092   1.095 0.003 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.095 0.003 1 3
SiC silicon monocarbide rC-Si 1.722   1.725 0.003 1 2
C4H10O Ethoxy ethane rCH 1.092   1.095 0.003 4 10
CH3NO3 Methyl nitrate rCH 1.088   1.091 0.003 5 6
CH3CH2SH ethanethiol rCH 1.090   1.093 0.003 2 7
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.511 0.003 2 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.098 0.003 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.095 0.004 2 6
CH2NN diazomethane rHC 1.075   1.079 0.004 1 4
C4H10O Ethoxy ethane rCH 1.090   1.094 0.004 4 12
BH3 boron trihydride rBH 1.190   1.194 0.004 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
C6H12 Cyclohexane rCH 1.093   1.097 0.004 1 13
C3H7SH 1-Propanethiol rCH 1.090   1.094 0.004 8 10
C4H10O Methyl propyl ether rCH 1.091   1.095 0.004 5 8
C5H10 2-Pentene, (Z)- rCH 1.092   1.096 0.004 1 2
P2H4 H2PPH2 rPH 1.417   1.421 0.004 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.084 0.004 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.094 0.004 9 11
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.096 0.004 3 9
CH3CH2Cl Ethyl chloride rCH 1.086   1.091 0.004 2 7
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.296 0.004 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.083 0.004 2 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.341 0.004 3 5
SiHCl3 Trichlorosilane rSiH 1.464   1.469 0.005 1 2
H2CS Thioformaldehyde rC=S 1.611   1.615 0.005 1 2
D2 Deuterium diatomic rDD 0.742   0.746 0.005 1 2
H2 Hydrogen diatomic rHH 0.741   0.746 0.005 1 2
HD Deuterium hydride rDH 0.741   0.746 0.005 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.485 0.005 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.023 0.005 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.094 0.005 9 10
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
SiH3Cl chlorosilane rSiH 1.475   1.480 0.005 1 3
As4 Arsenic tetramer rAsAs 2.435   2.440 0.005 1 2
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
C4H4N2 1,3-Diazine rCH 1.079   1.085 0.006 3 9
C6H8 1,3-Cyclohexadiene rCC 1.466   1.472 0.006 2 3
NS+ nitrogen sulfide cation rNS 1.440   1.446 0.006 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.518 0.006 2 5
C5H5N Pyridine rC:C 1.390   1.396 0.006 3 5
P2H4 H2PPH2 rPH 1.414   1.420 0.006 1 4
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.831 0.006 1 2
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
ClCN chlorocyanogen rC#N 1.161   1.167 0.006 2 3
C5H8 Cyclopentene rCC 1.518   1.524 0.006 2 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.089 0.006 1 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.476 0.006 1 2
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.477 0.007 1 5
CH3CH2CHO Propanal rCC 1.509   1.516 0.007 2 3
GeF Germanium monofluoride rF-Ge 1.745   1.752 0.007 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.336 0.007 1 7
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.092 0.007 2 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.098 0.007 1 3
As2 Arsenic diatomic rAs#As 2.103   2.110 0.007 1 2
SiH3F monofluorosilane rSiH 1.476   1.484 0.008 1 3
SiN Silicon nitride rSiN 1.575   1.583 0.008 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.950 0.008 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.094 0.008 3 5
C6H5OH phenol rCH 1.076   1.084 0.008 3 10
CH3NH2 methyl amine rCN 1.471 ±0.003 1.479 0.008 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.522 0.008 1 4
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.483 0.008 3 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.095 0.008 1 2
LiOH lithium hydroxide rOH 0.969   0.978 0.009 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.655 0.009 1 2
PS phosphorus sulfide rP=S 1.900   1.909 0.009 1 2
C2H3 vinyl rCH 1.085   1.094 0.009 2 4
CH3NHCH3 Dimethylamine rCH 1.098   1.107 0.009 3 5
CN Cyano radical rC#N 1.172   1.182 0.010 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.436 0.010 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.897 0.010 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.473 0.010 2 3
SiF silicon monofluoride rSiF 1.604   1.615 0.010 1 2
PH phosphorus monohydride rPH 1.422   1.433 0.010 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.337 0.010 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.515 0.010 1 2
C7H16 heptane rCC 1.534   1.544 0.010 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.090 0.011 1 9
CH3NHCH3 Dimethylamine rCH 1.084   1.095 0.011 3 9
PF5 Phosphorus pentafluoride rFP 1.577   1.588 0.011 1 5
SiS silicon monosulfide rSiS 1.929 ±0.000 1.940 0.011 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.508 0.011 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.720 0.011 1 3
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.484 0.011 1 3
PN Phosphorus mononitride rP#N 1.491   1.502 0.012 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.530 0.012 3 7
C3H4O Cyclopropanone rCC 1.575   1.587 0.012 3 4
ClCN chlorocyanogen rCCl 1.629   1.641 0.012 1 2
SiH3F monofluorosilane rSiF 1.595   1.607 0.012 1 2
C4H10O Methyl propyl ether rCC 1.530   1.542 0.012 5 13
C6H6 Fulvene rCC 1.476 ±0.008 1.488 0.012 5 6
C4H10O Ethoxy ethane rCC 1.517   1.529 0.012 2 4
HS Mercapto radical rSH 1.341   1.353 0.012 1 2
DS Mercapto-d rSD 1.341   1.353 0.013 1 2
NH2CONH2 Urea rNH 0.998   1.011 0.013 4 8
C3H8O2 1,3-Propanediol rOH 0.980   0.993 0.013 6 8
CH3CH2CHO Propanal rCC 1.523   1.536 0.013 1 2
C3H7N Cyclopropylamine rCH 1.080   1.093 0.013 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.705 0.013 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.543 0.013 1 3
BeS beryllium sulfide rBe=S 1.742   1.755 0.013 1 2
SiH Silylidyne rSiH 1.520   1.533 0.013 1 2
BS boron sulfide rBS 1.609   1.622 0.013 1 2
Br2 Bromine diatomic rBrBr 2.281   2.294 0.013 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.106 0.013 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.788 0.014 1 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.489 0.014 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.064 0.014 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.545 0.014 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.233 0.014 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.191 0.014 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.543 0.014 7 10
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.289 0.014 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.289 0.014 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.604 0.014 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.201 0.014 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.559 0.015 3 4
C4H10O Methyl propyl ether rCH 1.086   1.101 0.015 1 4
MgS magnesium sulfide rMgS 2.143   2.157 0.015 1 2
N2 Nitrogen diatomic rN#N 1.098   1.113 0.015 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.825 0.015 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.551 0.015 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.182 0.016 2 3
C4H10O Methyl propyl ether rCC 1.516   1.532 0.016 10 13
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.551 0.016 1 2
BeH beryllium monohydride rBeH 1.343   1.359 0.016 1 2
C2 Carbon diatomic rC=C 1.243   1.259 0.016 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.487 0.017 1 3
C2H Ethynyl radical rCH 1.047   1.063 0.017 1 3
CS carbon monosulfide rC#S 1.535   1.552 0.017 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.183 0.017 1 2
BeF Beryllium monofluoride rBeF 1.361   1.378 0.017 1 2
C3O2 Carbon suboxide rC=C 1.251   1.269 0.018 1 2
BH Boron monohydride rBH 1.232   1.250 0.018 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.051 0.018 1 4
KBr Potassium Bromide rKBr 2.821 ±0.000 2.839 0.018 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.542 0.018 1 3
C4H6O Cyclobutanone rCC 1.556   1.574 0.018 3 5
C4H4N2 Pyridazine rCH 1.064   1.082 0.018 1 5
AlS Aluminum sulfide rAlS 2.029   2.048 0.019 1 2
NO+ nitric oxide cation rN=O 1.066   1.084 0.019 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.512 0.019 2 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.894 0.019 1 2
OCSe Carbonyl selenide rC=O 1.159   1.178 0.019 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.755 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.797 0.020 1 4
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.616 0.020 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.434 0.020 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.574 0.020 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.108 0.020 2 5
SiHCl3 Trichlorosilane rSiCl 2.020   2.040 0.020 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.536 0.020 10 13
CCl2O Phosgene rC=O 1.177   1.197 0.020 1 2
CH2NN diazomethane rN=N 1.139   1.159 0.020 2 3
PF phosphorus monofluoride rFP 1.593   1.613 0.021 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.526 0.021 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.733 0.021 2 6
C5H10 2-Pentene, (Z)- rCC 1.490   1.511 0.021 8 14
AlH aluminum monohydride rAlH 1.648   1.669 0.021 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.371 0.021 1 4
C4H4N2 1,3-Diazine rC:N 1.328   1.350 0.022 2 6
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.392 0.022 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.532 0.022 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.137 0.022 1 2
C5H8 Spiropentane rCC 1.470   1.493 0.023 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.551 0.023 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.520 0.023 1 2
H2Se Hydrogen selenide rHSe 1.460   1.483 0.023 1 2
S2 Sulfur diatomic rS=S 1.889   1.913 0.023 1 2
C6H5OH phenol rCO 1.364   1.387 0.023 1 7
CH3CH(NH2)COOH Alanine rCC 1.509   1.533 0.024 2 3
C4H6 Methylenecyclopropane rCC 1.457   1.481 0.024 2 5
CHBr3 bromoform rCBr 1.924 ±0.005 1.948 0.024 1 3
Si2 Silicon diatomic rSiSi 2.246   2.270 0.024 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.085 0.024 1 2
C3H6 Cyclopropane rCC 1.501   1.525 0.024 1 2
AlN Aluminum nitride rN#Al 1.786   1.810 0.024 1 2
CH2CO Ketene rC=O 1.162   1.186 0.024 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.216 0.024 2 4
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.468 0.025 1 2
SSO Disulfur monoxide rS=S 1.884   1.909 0.025 2 3
PCl phosphorus chloride rPCl 2.018   2.042 0.025 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.590 0.025 3 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.153 0.025 1 2
C4H6 Cyclobutene rCC 1.517   1.542 0.025 1 3
CH Methylidyne rCH 1.120   1.145 0.025 1 2
C6H5OCH3 Anisole rCO 1.433   1.458 0.025 7 8
AlO Aluminum monoxide rAlO 1.618   1.643 0.026 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.951 0.026 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.556 0.026 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.678 0.026 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.739 0.026 1 4
PCl5 Phosphorus pentachloride rPCl 2.020   2.046 0.026 1 2
BN boron nitride rB=N 1.325   1.352 0.027 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.425 0.027 1 3
HClO4 perchloric acid rHO 0.980   1.007 0.027 3 6
MgH magnesium monohydride rMgH 1.730   1.757 0.028 1 2
AlC Aluminum carbide rC=Al 1.955   1.983 0.028 1 2
BeO beryllium oxide rBe=O 1.331   1.359 0.028 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.748 0.028 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.832 0.028 8 9
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.705 0.029 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.374 0.029 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.160 0.030 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.541 0.030 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.564 0.030 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.499 0.030 1 2
NaLi lithium sodium rLiNa 2.889   2.920 0.031 1 2
HNCO Isocyanic acid rC=O 1.164   1.195 0.031 3 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.966 0.032 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.516 0.032 4 11
C5H10 2-Pentene, (Z)- rCH 1.058   1.090 0.032 12 13
BeCl beryllium monochloride rBeCl 1.797   1.829 0.032 1 2
BO boron monoxide rB=O 1.205   1.237 0.032 1 2
C4H6O Cyclobutanone rCC 1.527   1.560 0.033 2 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.349 0.033 1 3
BF3 Borane, trifluoro- rBF 1.307   1.340 0.033 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.500 0.033 1 2
PO Phosphorus monoxide rP=O 1.476   1.509 0.033 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.250 0.033 2 5
SO+ sulfur monoxide cation rO=S 1.424   1.458 0.034 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.646 0.034 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.620 0.034 1 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.585 0.034 3 6
BCl boron monochloride rBCl 1.719 ±0.000 1.754 0.035 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.630 0.035 1 2
HO2 Hydroperoxy radical rOH 0.971   1.006 0.035 1 3
MgOH magnesium hydroxide rOH 0.940   0.975 0.035 1 3
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.799 0.035 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.839 0.035 5 8
C3H8O2 Methane, dimethoxy- rCO 1.432   1.467 0.035 4 6
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.701 0.035 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.340 0.035 2 4
GeH germylidene rHGe 1.588   1.624 0.036 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.173 0.037 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.468 0.037 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.453 0.038 3 4
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.450 0.038 1 2
SF Monosulfur monofluoride rSF 1.599   1.637 0.038 1 2
CH3OCHO methyl formate rCO 1.334   1.372 0.038 2 3
HI Hydrogen iodide rHI 1.609 ±0.000 1.647 0.038 1 2
MgCl magnesium monochloride rMgCl 2.199   2.237 0.038 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.303 0.039 1 2
H2O Water rOH 0.958 ±0.000 0.997 0.039 1 2
F2 Fluorine diatomic rFF 1.412   1.451 0.039 1 2
SCl sulfur monochloride rSCl 1.975   2.015 0.039 1 2
C4H10O Methyl propyl ether rCO 1.413   1.453 0.040 1 9
NH Imidogen rNH 1.036   1.076 0.040 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.507 0.040 1 2
SSO Disulfur monoxide rS=O 1.456   1.496 0.040 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.388 0.040 1 2
IF Iodine monofluoride rFI 1.910   1.951 0.041 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.831 0.041 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.195 0.041 1 2
CH3ONO Methyl nitrite rCO 1.437   1.478 0.041 1 2
C3O2 Carbon suboxide rC=O 1.146   1.187 0.041 2 4
B2 Boron diatomic rBB 1.590   1.631 0.041 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.542 0.042 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.184 0.042 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.453 0.042 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.309 0.042 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.934 0.043 1 2
HOBr Hypobromous acid rOH 0.961   1.004 0.043 1 2
CCl2O Phosgene rCCl 1.737   1.779 0.043 2 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.802 0.043 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.458 0.044 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.651 0.044 1 2
CH3OCHO methyl formate rCO 1.437   1.482 0.045 1 2
HOBr Hypobromous acid rBrO 1.834   1.880 0.046 2 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.462 0.046 1 5
C3H3NO Oxazole rCO 1.357   1.403 0.046 1 5
C4H10O Ethoxy ethane rCO 1.411   1.458 0.047 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.469 0.047 5 14
CH3ONO Methyl nitrite rN=O 1.182   1.230 0.048 6 7
DO Hydroxyl-d rDO 0.970   1.018 0.048 1 2
OH Hydroxyl radical rOH 0.970   1.018 0.048 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.069 0.048 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.594 0.049 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.404 0.051 5 10
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.981 0.051 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.558 0.051 1 2
C4H10O Methyl propyl ether rCO 1.408   1.459 0.051 9 10
PCl5 Phosphorus pentachloride rPCl 2.124   2.175 0.051 1 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.969 0.052 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.232 0.052 1 3
Li2 Lithium diatomic rLiLi 2.673   2.725 0.052 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.969 0.052 1 2
CF Fluoromethylidyne rCF 1.276   1.328 0.052 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.592 0.053 1 5
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.217 0.053 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.255 0.053 2 4
PO- phosphorus monoxide anion rOP 1.540   1.593 0.053 1 2
I2 Iodine diatomic rII 2.665   2.719 0.053 1 2
SO Sulfur monoxide rS=O 1.481   1.538 0.057 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.458 0.058 2 3
CH3I methyl iodide rCI 2.136 ±0.002 2.193 0.058 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.046 0.058 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.574 0.058 4 5
C3H8O2 Methane, dimethoxy- rCO 1.382   1.441 0.059 1 4
BrF3 Bromine trifluoride rFBr 1.721   1.783 0.062 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.703 0.062 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.825 0.063 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.468 0.064 1 4
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.692 0.064 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.043 0.067 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.814 0.067 1 3
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.035 0.068 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.667 0.069 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.758 0.069 1 2
F2O Difluorine monoxide rFO 1.405   1.474 0.069 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.390 0.070 1 2
CCl carbon monochloride rCCl 1.649   1.720 0.071 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.313 0.071 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.869 0.071 1 4
CH2O2 Dioxirane rCO 1.388 ±0.004 1.460 0.072 1 4
HO2 Hydroperoxy radical rOO 1.331   1.404 0.074 1 2
FO Oxygen monofluoride rFO 1.354   1.430 0.076 1 2
CCl2 dichloromethylene rCCl 1.711   1.787 0.076 1 2
HOCl hypochlorous acid rClO 1.691   1.767 0.076 1 3
BrO Bromine monoxide rOBr 1.718   1.796 0.078 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.675 0.079 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.682 0.079 1 3
O2+ diatomic oxygen cation rOO 1.116   1.196 0.079 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.746 0.080 1 2
NF nitrogen fluoride rNF 1.317   1.397 0.080 1 2
Cu2 Copper dimer rCuCu 2.220   2.303 0.083 1 2
HNO3 Nitric acid rNO 1.406   1.490 0.084 1 2
CH3ONO Methyl nitrite rNO 1.398   1.487 0.089 2 6
O2 Oxygen diatomic rO=O 1.208   1.300 0.093 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.497 0.095 1 4
OH- hydroxide anion rOH 0.964   1.064 0.100 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.173 0.170 1 2
CaCl calcium monochloride rClCa 2.437   2.619 0.182 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.283 0.243 1 3
C3H3NO Oxazole rCH 1.075   1.418 0.343 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.453 0.366 1 2
484 molecules.