National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B3LYP/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.441 -0.089 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.720 -0.055 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.088 -0.042 2 7
C5H10 2-Pentene, (E)- rCC 1.576   1.541 -0.035 11 15
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.214 -0.032 1 2
C2H2O2 Ethanedial rCH 1.132   1.105 -0.027 1 3
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.446 -0.026 6 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.090 -0.022 1 5
C7H16 heptane rCH 1.121 ±0.007 1.102 -0.019 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.099 -0.016 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.101 -0.016 1 5
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.097 -0.014 3 4
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.091 -0.013 1 7
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.548 -0.012 3 5
N(CH3)3 Trimethylamine rCH 1.109   1.097 -0.012 2 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.519 -0.012 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.094 -0.011 2 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.550 -0.011 1 5
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.494 -0.011 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.503 -0.011 1 8
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.472 -0.008 1 2
C8H8 cubane rCH 1.097   1.089 -0.008 1 9
CH3CH2CHO Propanal rCH 1.103   1.096 -0.007 1 6
CH3ONO Methyl nitrite rCH 1.102   1.095 -0.007 1 4
CH2CHCl Ethene, chloro- rCH 1.090   1.083 -0.007 1 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.530 -0.006 1 5
CH3OCHO methyl formate rCH 1.101   1.096 -0.005 3 8
C5H9N Pentanenitrile rCC 1.478   1.473 -0.005 4 6
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.373 -0.004 5 7
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
C9H8 Indene rCC 1.415 ±0.170 1.411 -0.004 1 2
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
LiOH lithium hydroxide rOH 0.969   0.965 -0.004 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
MgOH magnesium hydroxide rMgO 1.767   1.764 -0.003 1 2
CH2NH Methanimine rCH 1.103   1.100 -0.003 1 3
C3H4N2 1H-Pyrazole rCH 1.083   1.080 -0.003 5 6
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 3
C3H4N2 1H-Pyrazole rCH 1.082   1.080 -0.002 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.085 -0.002 11 12
C4H10O Methyl propyl ether rCH 1.107   1.105 -0.002 10 11
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.772 -0.002 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.443 -0.002 7 8
CH3CH2OH Ethanol rCH 1.098   1.096 -0.002 1 6
CH3CH2CHO Propanal rCH 1.105   1.103 -0.002 2 8
C4H4N2 1,3-Diazine rCH 1.087   1.085 -0.002 1 7
C6H8 1,3-Cyclohexadiene rCH 1.100   1.098 -0.002 5 11
CH3NO3 Methyl nitrate rCH 1.095   1.093 -0.002 5 8
C4H4N2 Succinonitrile rCC 1.561   1.559 -0.002 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.978 -0.002 6 8
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.096 -0.001 5 6
C3H4N2 1H-Pyrazole rCH 1.080   1.079 -0.001 3 4
C6H8 1,3-Cyclohexadiene rCH 1.090   1.089 -0.001 1 7
CH3COCl Acetyl Chloride rCC 1.506   1.505 -0.001 1 2
C3H6O Propylene oxide rCC 1.513   1.512 -0.001 2 6
C3H4N2 1H-Imidazole rCH 1.079   1.078 -0.001 3 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.090 -0.000 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.090 -0.000 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.100 -0.000 3 6
C6H5OCH3 Anisole rCO 1.399   1.399 -0.000 1 7
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.551 -0.000 9 12
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.368 -0.000 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.079 0.000 7 8
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.088 0.000 2 3
CH3NHCH3 Dimethylamine rCH 1.098   1.098 0.000 3 7
CH3ONO Methyl nitrite rCH 1.090   1.091 0.001 1 3
C6H12 Cyclohexane rCH 1.101   1.102 0.001 1 7
CH3CH2CHO Propanal rCH 1.096   1.097 0.001 1 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.096 0.001 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 7
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.109 0.001 1 5
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
C3H4N2 1H-Imidazole rCH 1.078   1.079 0.001 5 6
CH3NC methyl isocyanide rCH 1.094   1.096 0.002 1 4
CH2CO Ketene rCH 1.083   1.084 0.002 1 4
D2 Deuterium diatomic rDD 0.742   0.743 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
CH2 Methylene rCH 1.085   1.087 0.002 1 2
C4H6 Cyclobutene rCH 1.083   1.085 0.002 1 5
C4H10O Methyl propyl ether rCH 1.093   1.095 0.002 5 6
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.549 0.003 1 2
C2H5N Aziridine rCH 1.083   1.086 0.003 3 5
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
C4H6 Cyclobutene rCH 1.094   1.097 0.003 3 7
CH3CHS Thioacetaldehyde rCH 1.090   1.093 0.003 2 5
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
C4H8 cyclobutane rCH 1.093   1.097 0.003 1 5
C4H4N2 1,3-Diazine rCH 1.082   1.085 0.003 2 8
C3H4 cyclopropene rCH 1.088   1.091 0.003 1 6
CH3CHS Thioacetaldehyde rCH 1.098   1.102 0.004 2 6
SiH4 Silane rSiH 1.480 ±0.000 1.483 0.004 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.104 0.004 1 11
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.090 0.004 3 8
C4H10O Methyl propyl ether rCH 1.099   1.103 0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.103 0.004 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.086 0.004 1 4
C3H8 Propane rCH 1.096   1.100 0.004 1 4
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
C4H5N (E)-2-Butenenitrile rCC 1.432   1.436 0.004 8 10
CH3OCHO methyl formate rCH 1.086   1.090 0.004 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.094 0.004 9 11
SiH3F monofluorosilane rSiH 1.476   1.480 0.004 1 3
CH3NO3 Methyl nitrate rCH 1.088   1.092 0.004 5 6
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.331 0.004 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.468 0.004 1 2
C4H10O Methyl propyl ether rCH 1.094   1.099 0.005 13 14
C6H6 Fulvene rCH 1.080 ±0.005 1.085 0.005 5 11
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.089 0.005 2 6
C3H7SH 1-Propanethiol rCH 1.090   1.095 0.005 8 10
C4H10O Ethoxy ethane rCH 1.100   1.105 0.005 2 6
C6H5OH phenol rCH 1.082   1.087 0.005 4 11
C5H8 Cyclopentene rCC 1.518   1.523 0.005 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.097 0.005 1 3
LiCl- lithium chloride anion rLiCl 2.180   2.185 0.005 1 2
C2H2 Acetylene rCH 1.063   1.068 0.005 1 3
BH+ boron monohydride cation rHB 1.215   1.220 0.005 1 2
C2H5N Aziridine rCH 1.084   1.089 0.005 3 6
CH3CH2Cl Ethyl chloride rCH 1.086   1.091 0.005 2 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.094 0.005 9 10
C3H4 cyclopropene rCH 1.072   1.077 0.005 2 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.431 0.005 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.100 0.005 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.518 0.006 2 5
C6H5OH phenol rCH 1.084   1.090 0.006 2 9
C6H6 Fulvene rCH 1.078 ±0.005 1.084 0.006 3 9
C2H5F fluoroethane rCH 1.090 ±0.007 1.096 0.006 2 7
BH3 boron trihydride rBH 1.190   1.196 0.006 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.090 0.006 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.095 0.006 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.068 0.006 4 5
C4H10O Ethoxy ethane rCH 1.090   1.096 0.006 4 12
C4H10O Ethoxy ethane rCH 1.092   1.098 0.006 4 10
CH2CHCl Ethene, chloro- rCH 1.079   1.085 0.006 2 5
CH3CCH propyne rCH 1.060   1.066 0.006 3 4
C6H12 Cyclohexane rCH 1.093   1.100 0.006 1 13
CH2NN diazomethane rHC 1.075   1.082 0.007 1 4
C5H10 2-Pentene, (Z)- rCH 1.092   1.099 0.007 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.099 0.007 5 7
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.099 0.007 3 9
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.515 0.007 2 6
MgH+ magnesium monohydride cation rHMg 1.652   1.659 0.007 1 2
C4H10O Methyl propyl ether rCH 1.091   1.098 0.007 5 8
C4H4N2 Succinonitrile rCC 1.465   1.472 0.007 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.087 0.007 2 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.007 1 3
CH3CHO Acetaldehyde rCH 1.086   1.093 0.007 2 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.099 0.008 2 6
CH3CH2CHO Propanal rCC 1.509   1.517 0.008 2 3
C4H4N2 1,3-Diazine rCH 1.079   1.087 0.008 3 9
C3H7SH 1-Propanethiol rCC 1.529   1.537 0.008 7 10
LiOH lithium hydroxide rLiO 1.582   1.590 0.008 1 2
C5H5N Pyridine rC:C 1.400   1.408 0.008 2 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.085 0.008 2 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.521 0.008 9 10
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.354 0.009 2 3
C6H6 Fulvene rC=C 1.349 ±0.002 1.358 0.009 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.479 0.009 1 2
CH2NN diazomethane rC=N 1.300   1.309 0.009 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.359 0.009 3 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.523 0.009 3 9
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.540 0.010 1 3
MgO magnesium oxide rMgO 1.749   1.759 0.010 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.476 0.010 2 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.100 0.010 1 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.096 0.010 3 5
CH3CH2OH Ethanol rCH 1.088   1.098 0.010 1 5
C7H16 heptane rCC 1.534   1.544 0.010 1 2
C4H10O Ethoxy ethane rCC 1.517   1.527 0.010 2 4
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.324 0.010 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.487 0.011 5 6
C6H5OH phenol rC:C 1.398   1.409 0.011 1 2
C2H3 vinyl rCH 1.085   1.096 0.011 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.098 0.011 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.276 0.011 1 2
C6H5OH phenol rCH 1.076   1.087 0.011 3 10
NH2CONH2 Urea rNH 0.998   1.009 0.012 4 8
CH3NHCH3 Dimethylamine rCH 1.098   1.110 0.012 3 5
C2H Ethynyl radical rC#C 1.217   1.229 0.012 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.556 0.012 3 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.236 0.012 1 2
C4H10O Methyl propyl ether rCC 1.530   1.542 0.012 5 13
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.483 0.013 1 5
CH3NHCH3 Dimethylamine rCH 1.084   1.097 0.013 3 9
C5H8 Cyclobutane, methylene- rCC 1.524   1.537 0.013 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.527 0.013 1 4
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.093 0.014 1 9
CH2CHCH2CH3 1-Butene rCC 1.536   1.550 0.014 1 2
CH3CH2CHO Propanal rCC 1.523   1.537 0.014 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.545 0.014 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.369 0.014 3 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.343 0.014 1 7
C3H7N Cyclopropylamine rCH 1.080   1.094 0.014 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.490 0.015 3 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.478 0.015 2 3
C4H10O Methyl propyl ether rCC 1.516   1.531 0.015 10 13
C6H6 Fulvene rCC 1.470 ±0.004 1.486 0.016 1 3
C4H6O Cyclobutanone rCC 1.556   1.572 0.016 3 5
CH3CH2OH Ethanol rCH 1.086   1.102 0.016 2 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.582 0.017 3 4
C4H10O Methyl propyl ether rCH 1.086   1.103 0.017 1 4
MgH magnesium monohydride rMgH 1.730   1.747 0.017 1 2
C4H6O Cyclobutanone rCC 1.527   1.545 0.018 2 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.523 0.018 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.400 0.018 1 5
B2H6 Diborane rBH 1.320   1.338 0.018 1 3
BeH beryllium monohydride rBeH 1.343   1.361 0.018 1 2
C10H8 naphthalene rC:C 1.410   1.429 0.019 2 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.537 0.019 3 7
C5H5N Pyridine rC:C 1.390   1.409 0.019 3 5
H2O Water rOH 0.958 ±0.000 0.977 0.019 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.356 0.019 1 2
C2H2 Acetylene rC#C 1.203   1.222 0.020 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.397 0.020 3 9
MgOH magnesium hydroxide rOH 0.940   0.960 0.020 1 3
HClO4 perchloric acid rHO 0.980   1.000 0.020 3 6
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.358 0.021 3 5
C4H6 Cyclobutene rCC 1.517   1.538 0.021 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.549 0.021 1 3
C4H4N2 Pyridazine rCH 1.064   1.086 0.022 1 5
ClCN chlorocyanogen rC#N 1.161   1.182 0.022 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.515 0.022 2 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.948 0.022 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.538 0.022 10 13
C6H5OCH3 Anisole rCO 1.433   1.455 0.022 7 8
C2H Ethynyl radical rCH 1.047   1.069 0.022 1 3
C3H4O Cyclopropanone rCC 1.575   1.598 0.023 3 4
C3H5 Allyl radical rCH 1.069   1.092 0.023 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.387 0.023 8 9
N(CH3)3 Trimethylamine rCH 1.088   1.112 0.024 2 5
C5H10 2-Pentene, (Z)- rCC 1.490   1.514 0.024 8 14
HO2 Hydroperoxy radical rOH 0.971   0.995 0.024 1 3
CH3COCl Acetyl Chloride rC=O 1.187   1.212 0.025 1 3
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.499 0.026 1 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.577 0.026 3 6
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.294 0.026 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.531 0.027 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.193 0.027 2 3
CN Cyano radical rC#N 1.172   1.199 0.027 1 2
CCl2O Phosgene rC=O 1.177   1.204 0.027 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.636 0.027 1 2
SiH Silylidyne rSiH 1.520   1.547 0.027 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.902 0.027 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.098 0.028 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.525 0.028 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.540 0.029 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.357 0.029 2 6
HOBr Hypobromous acid rOH 0.961   0.991 0.030 1 2
OCSe Carbonyl selenide rC=O 1.159   1.189 0.030 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.249 0.030 1 4
CH Methylidyne rCH 1.120   1.150 0.030 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.462 0.030 4 6
HF+ hydrogen fluoride cation rHF 1.014   1.045 0.031 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.949 0.031 1 2
NH Imidogen rNH 1.036   1.068 0.032 1 2
C3H6 Cyclopropane rCC 1.501   1.533 0.032 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.949 0.032 1 2
BH Boron monohydride rBH 1.232   1.265 0.032 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.567 0.032 1 2
DO Hydroxyl-d rDO 0.970   1.002 0.032 1 2
OH Hydroxyl radical rOH 0.970   1.002 0.032 1 2
C3O2 Carbon suboxide rC=C 1.251   1.283 0.032 1 2
SH+ sulfur monohydride cation rHS 1.374   1.407 0.033 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.725 0.033 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.250 0.033 2 5
OCSe Carbonyl selenide rC=Se 1.709   1.742 0.033 1 3
C5H8 Spiropentane rCC 1.470   1.503 0.033 1 2
BN boron nitride rB=N 1.325   1.358 0.033 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.542 0.033 2 3
P2H4 H2PPH2 rPH 1.417   1.451 0.034 1 3
C4H6 Methylenecyclopropane rCC 1.457   1.491 0.034 2 5
P2H4 H2PPH2 rPH 1.414   1.448 0.034 1 4
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.964 0.034 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.211 0.034 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.470 0.035 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.519 0.035 4 11
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.150 0.035 1 2
BO boron monoxide rB=O 1.205   1.240 0.035 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.227 0.035 2 4
CuH Copper monohydride rHCu 1.463   1.498 0.036 1 2
N2 Nitrogen diatomic rN#N 1.098   1.133 0.036 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.094 0.036 12 13
CH2NN diazomethane rN=N 1.139   1.175 0.036 2 3
CH2CO Ketene rC=O 1.162   1.198 0.036 2 3
N3 azide radical rNN 1.181   1.217 0.036 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.511 0.036 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.600 0.036 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.452 0.037 3 4
AlH+ aluminum monohydride cation rHAl 1.602   1.639 0.037 1 2
C2 Carbon diatomic rC=C 1.243   1.280 0.038 1 2
H2Se Hydrogen selenide rHSe 1.460   1.498 0.038 1 2
CH3OCHO methyl formate rCO 1.334   1.372 0.038 2 3
C4H10O Methyl propyl ether rCO 1.413   1.451 0.038 1 9
CO Carbon monoxide rC#O 1.128 ±0.000 1.166 0.038 1 2
C6H5OH phenol rCO 1.364   1.402 0.038 1 7
Cu2 Copper dimer rCuCu 2.220   2.259 0.040 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.388 0.040 1 2
BeO beryllium oxide rBe=O 1.331   1.371 0.040 1 2
CH3OCHO methyl formate rCO 1.437   1.477 0.040 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.315 0.040 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.315 0.040 1 2
NO+ nitric oxide cation rN=O 1.066   1.106 0.040 1 2
OH- hydroxide anion rOH 0.964   1.004 0.040 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.452 0.041 1 2
GeH germylidene rHGe 1.588   1.630 0.042 1 2
HNCO Isocyanic acid rC=O 1.164   1.207 0.043 3 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.459 0.043 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.359 0.045 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.199 0.045 1 2
C3H3NO Oxazole rCO 1.357   1.402 0.045 1 5
BF3 Borane, trifluoro- rBF 1.307   1.352 0.045 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.494 0.046 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.791 0.046 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.351 0.046 2 4
N2O3 Dinitrogen trioxide rN=O 1.142   1.188 0.046 1 3
LiO lithium oxide rLiO 1.688   1.735 0.047 1 2
BeS beryllium sulfide rBe=S 1.742   1.789 0.047 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.417 0.047 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.398 0.048 1 4
CH3ONO Methyl nitrite rCO 1.437   1.485 0.048 1 2
Li2 Lithium diatomic rLiLi 2.673   2.721 0.048 1 2
F2 Fluorine diatomic rFF 1.412   1.460 0.048 1 2
PH phosphorus monohydride rPH 1.422   1.471 0.049 1 2
SH Mercapto radical rSH 1.341   1.390 0.049 1 2
C4H10O Ethoxy ethane rCO 1.411   1.460 0.049 1 2
DS Mercapto-d rSD 1.341   1.390 0.049 1 2
AlH aluminum monohydride rAlH 1.648   1.697 0.050 1 2
C3O2 Carbon suboxide rC=O 1.146   1.196 0.050 2 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.366 0.050 1 3
O2+ diatomic oxygen cation rOO 1.116   1.167 0.050 1 2
CH3ONO Methyl nitrite rNO 1.398   1.449 0.051 2 6
C4H10O Propane, 2-methoxy- rCO 1.422   1.473 0.051 5 14
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.558 0.051 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.254 0.052 2 4
C4H10O Methyl propyl ether rCO 1.408   1.460 0.052 9 10
HBr hydrogen bromide rHBr 1.414 ±0.000 1.467 0.053 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.398 0.053 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.235 0.053 6 7
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.345 0.053 1 2
BS boron sulfide rBS 1.609   1.663 0.054 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.564 0.054 1 2
H2CS Thioformaldehyde rC=S 1.611   1.667 0.056 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.192 0.057 1 2
MgS magnesium sulfide rMgS 2.143   2.200 0.058 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.411 0.058 5 10
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
HNO3 Nitric acid rNO 1.406   1.465 0.059 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.806 0.061 1 2
O2 Oxygen diatomic rO=O 1.208   1.268 0.061 1 2
HO2 Hydroperoxy radical rOO 1.331   1.393 0.063 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.739 0.063 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.462 0.064 1 3
F2O Difluorine monoxide rFO 1.405   1.469 0.064 1 2
B2 Boron diatomic rBB 1.590   1.655 0.065 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.087 0.066 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.454 0.066 1 4
CH3NO3 Methyl nitrate rNO 1.402   1.468 0.066 1 4
FO Oxygen monofluoride rFO 1.354   1.422 0.068 1 2
ClCN chlorocyanogen rCCl 1.629   1.697 0.068 1 2
AlO Aluminum monoxide rAlO 1.618   1.689 0.071 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.511 0.071 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.785 0.073 2 6
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.435 0.074 1 2
BeF Beryllium monofluoride rBeF 1.361   1.436 0.075 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.839 0.075 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.333 0.075 1 2
MgCl magnesium monochloride rMgCl 2.199   2.276 0.077 1 2
AlN Aluminum nitride rN#Al 1.786   1.863 0.077 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.320 0.078 1 2
BeCl beryllium chloride rBeCl 1.797   1.875 0.078 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.346 0.079 1 2
NF nitrogen fluoride rNF 1.317   1.398 0.081 1 2
CF Fluoromethylidyne rCF 1.276   1.359 0.083 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.804 0.084 2 5
AlC Aluminum carbide rC=Al 1.955   2.039 0.084 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.738 0.084 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.888 0.084 8 9
SiF4 Silicon tetrafluoride rSiF 1.554   1.640 0.086 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.011 0.086 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.028 0.086 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 2.012 0.088 1 3
As2 Arsenic diatomic rAs#As 2.103   2.193 0.090 1 2
CCl2O Phosgene rCCl 1.737   1.828 0.091 2 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.828 0.092 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.839 0.092 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 2.028 0.094 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.706 0.095 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 2.025 0.096 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.901 0.097 5 8
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.175 0.097 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.860 0.098 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.269 0.099 1 2
IF Iodine monofluoride rFI 1.910   2.008 0.099 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.272 0.100 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.691 0.101 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.153 0.101 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.893 0.103 1 3
SiH3F monofluorosilane rSiF 1.595   1.698 0.103 1 2
P2 Phosphorus diatomic rP#P 1.893   1.997 0.104 1 2
Si2 Silicon diatomic rSiSi 2.246   2.353 0.107 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.716 0.109 1 2
PO Phosphorus monoxide rP=O 1.476   1.585 0.109 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.908 0.110 1 4
AlS Aluminum sulfide rAlS 2.029   2.140 0.111 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.619 0.117 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.895 0.118 1 4
BCl boron monochloride rBCl 1.719 ±0.000 1.839 0.119 1 2
HOBr Hypobromous acid rBrO 1.834   1.954 0.120 2 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.096 0.120 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.790 0.123 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.549 0.125 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.702 0.125 1 5
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.891 0.132 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.154 0.134 1 3
P2+ phosphorus dimer cation rPP 1.986   2.121 0.135 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.168 0.135 1 4
PO2 Phosphorus dioxide rP=O 1.467   1.603 0.136 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.189 0.139 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.950 0.140 1 3
PO- phosphorus monoxide anion rOP 1.540   1.682 0.142 1 2
PF phosphorus monofluoride rFP 1.593   1.735 0.142 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.916 0.142 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.646 0.145 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.589 0.146 1 2
HOCl hypochlorous acid rClO 1.691   1.838 0.147 1 3
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.114 0.147 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.682 0.148 1 2
CCl2 dichloromethylene rCCl 1.711   1.861 0.149 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.280 0.150 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.314 0.151 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.155 0.152 1 2
PS phosphorus sulfide rP=S 1.900   2.055 0.155 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.569 0.157 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.220 0.159 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.982 0.161 1 2
CCl carbon monochloride rCCl 1.649   1.811 0.162 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.884 0.163 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.332 0.166 1 2
BrO Bromine monoxide rOBr 1.718   1.886 0.168 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.815 0.169 1 2
SSO Disulfur monoxide rS=O 1.456   1.628 0.172 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.998 0.173 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.212 0.175 1 2
As4 Arsenic tetramer rAsAs 2.435   2.623 0.188 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.800 0.190 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.513 0.192 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.738 0.193 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.884 0.195 1 2
I2 Iodine diatomic rII 2.665   2.863 0.197 1 2
S2 Sulfur diatomic rS=S 1.889   2.091 0.202 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.677 0.208 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.794 0.209 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.643 0.212 1 2
PCl phosphorus chloride rPCl 2.018   2.233 0.216 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.342 0.218 1 5
CaCl calcium monochloride rClCa 2.437   2.660 0.223 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.360 0.224 1 2
Br2 Bromine diatomic rBrBr 2.281   2.510 0.229 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.249 0.229 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.224 0.237 1 2
SSO Disulfur monoxide rS=S 1.884   2.125 0.241 2 3
SCl sulfur monochloride rSCl 1.975   2.217 0.242 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.158 0.266 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.708 0.294 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.702 0.302 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.719 0.315 1 4
C3H3NO Oxazole rCH 1.075   1.418 0.343 3 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.990 0.349 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.949 0.351 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.452 0.365 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.416 0.376 1 3
480 molecules.