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 B1B95/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.648 -0.076 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.687 -0.058 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.526 -0.050 11 15
CuH Copper monohydride rHCu 1.463   1.418 -0.045 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.204 -0.042 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.432 -0.040 6 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.524 -0.036 3 5
C2H2O2 Ethanedial rCH 1.132   1.099 -0.033 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.508 -0.028 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.504 -0.027 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.535 -0.026 1 5
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.479 -0.026 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.488 -0.026 1 8
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.520 -0.026 1 2
C2H2O2 Ethanedial rCC 1.526   1.501 -0.025 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.087 -0.025 1 5
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
CH3NH2 methyl amine rCN 1.471 ±0.003 1.450 -0.021 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.755 -0.021 1 2
C5H9N Pentanenitrile rCC 1.478   1.457 -0.021 4 6
CH3COCl Acetyl Chloride rCC 1.506   1.486 -0.020 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.357 -0.020 5 7
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.092 -0.019 3 4
C9H8 Indene rCC 1.415 ±0.170 1.396 -0.019 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.098 -0.019 1 5
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.088 -0.016 1 7
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.535 -0.016 9 12
N(CH3)3 Trimethylamine rCH 1.109   1.093 -0.016 2 8
C3H6O Propylene oxide rCC 1.513   1.497 -0.016 2 6
CH3COCl Acetyl Chloride rCH 1.105   1.090 -0.015 2 5
C6H5OCH3 Anisole rCO 1.399   1.384 -0.015 1 7
C4H4N2 Succinonitrile rCC 1.561   1.547 -0.014 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.499 -0.014 9 10
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.431 -0.014 7 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.355 -0.013 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.077 -0.013 1 3
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.502 -0.012 3 9
CH3ONO Methyl nitrite rCH 1.102   1.091 -0.011 1 4
LiOH lithium hydroxide rOH 0.969   0.959 -0.011 1 3
CH3CH2CHO Propanal rCH 1.103   1.092 -0.011 1 6
CH3OCHO methyl formate rCH 1.101   1.091 -0.010 3 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.008 -0.010 2 6
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
CH2CHCl Ethene, chloro- rCH 1.090   1.080 -0.010 1 4
C4H5N (E)-2-Butenenitrile rCC 1.432   1.422 -0.010 8 10
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
CH3CHO Acetaldehyde rCH 1.114   1.104 -0.010 1 4
C4H4N2 Succinonitrile rCC 1.465   1.456 -0.009 1 3
CH3CH2CHO Propanal rCC 1.509   1.500 -0.009 2 3
C5H8 Cyclopentene rCC 1.518   1.509 -0.009 2 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.418 -0.008 1 2
CH2NH Methanimine rCH 1.103   1.095 -0.008 1 3
CH2NN diazomethane rC=N 1.300   1.292 -0.008 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.972 -0.008 6 8
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.505 -0.007 2 5
BH+ boron monohydride cation rHB 1.215   1.208 -0.007 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.501 -0.007 2 6
C3H4N2 1H-Pyrazole rCH 1.083   1.076 -0.007 5 6
C4H10O Methyl propyl ether rCH 1.107   1.100 -0.007 10 11
C3H7SH 1-Propanethiol rCC 1.529   1.523 -0.006 7 10
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.464 -0.006 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
C3H4O Cyclopropanone rCC 1.575   1.569 -0.006 3 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.339 -0.006 2 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.538 -0.006 3 4
C3H4N2 1H-Pyrazole rCH 1.082   1.076 -0.006 1 2
CH3CH2OH Ethanol rCH 1.098   1.092 -0.006 1 6
C6H8 1,3-Cyclohexadiene rCH 1.100   1.094 -0.006 5 11
CH3NO3 Methyl nitrate rCH 1.095   1.089 -0.006 5 8
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.081 -0.006 11 12
C5H5N Pyridine rC:C 1.400   1.395 -0.005 2 5
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.525 -0.005 1 3
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
C4H4N2 1,3-Diazine rCH 1.087   1.082 -0.005 1 7
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.309 -0.005 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.085 -0.005 1 4
C4H10O Ethoxy ethane rCC 1.517   1.512 -0.005 2 4
C6H8 1,3-Cyclohexadiene rCH 1.090   1.086 -0.004 1 7
NaF sodium fluoride rNaF 1.926 ±0.000 1.922 -0.004 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.076 -0.004 3 4
C7H16 heptane rCC 1.534   1.530 -0.004 1 2
CH3ONO Methyl nitrite rCH 1.090   1.086 -0.004 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.096 -0.004 3 6
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
C3H4N2 1H-Imidazole rCH 1.079   1.075 -0.003 7 8
C3H4N2 1H-Imidazole rCH 1.079   1.075 -0.003 3 4
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
MgOH magnesium hydroxide rMgO 1.767   1.764 -0.003 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.105 -0.003 1 5
C6H5OH phenol rC:C 1.398   1.395 -0.003 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.085 -0.003 2 3
C6H8 1,3-Cyclohexadiene rCC 1.466   1.463 -0.003 2 3
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 7
C4H10O Methyl propyl ether rCC 1.530   1.527 -0.003 5 13
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 7
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.473 -0.002 3 4
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.093 -0.002 1 4
C3H4N2 1H-Imidazole rCH 1.078   1.075 -0.002 5 6
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.093 -0.002 2 6
C6H12 Cyclohexane rCH 1.101   1.099 -0.002 1 7
CH2CO Ketene rCH 1.083   1.081 -0.002 1 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.516 -0.002 3 7
CH3CCH propyne rCH 1.096   1.094 -0.002 1 5
C4H4N2 1,3-Diazine rC:N 1.350   1.348 -0.002 3 5
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.535 -0.001 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.081 -0.001 2 8
C5H8 Cyclobutane, methylene- rCC 1.524   1.523 -0.001 1 3
CH3CH2CHO Propanal rCC 1.523   1.522 -0.001 1 2
C2H Ethynyl radical rC#C 1.217   1.215 -0.001 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.513 -0.001 1 4
C4H10O Methyl propyl ether rCH 1.093   1.092 -0.001 5 6
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.469 -0.001 1 5
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
C2H5N Aziridine rCH 1.083   1.082 -0.001 3 5
C4H10O Methyl propyl ether rCH 1.099   1.098 -0.001 1 2
CH3OCHO methyl formate rCH 1.086   1.085 -0.001 1 5
LiOH lithium hydroxide rLiO 1.582   1.581 -0.000 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.099 -0.000 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.090 -0.000 2 5
CH3NO3 Methyl nitrate rCH 1.088   1.088 -0.000 5 6
C4H6 Cyclobutene rCH 1.094   1.094 -0.000 3 7
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.497 -0.000 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.531 -0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.098 -0.000 2 6
C4H8 cyclobutane rCH 1.093   1.094 0.000 1 5
D2 Deuterium diatomic rDD 0.742   0.742 0.000 1 2
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
H2 Hydrogen diatomic rHH 0.741   0.742 0.000 1 2
HD Deuterium hydride rDH 0.741   0.742 0.000 1 2
C4H6O Cyclobutanone rCC 1.527   1.527 0.000 2 3
C4H6O Cyclobutanone rCC 1.556   1.557 0.001 3 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.001 1 2
C4H10O Ethoxy ethane rCH 1.100   1.101 0.001 2 6
C4H8 cyclobutane rCH 1.091   1.092 0.001 1 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 8
C4H10O Methyl propyl ether rCC 1.516   1.517 0.001 10 13
C3H8 Propane rCH 1.096   1.097 0.001 1 4
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.101 0.001 1 11
C6H5OH phenol rCH 1.082   1.083 0.001 4 11
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.085 0.001 2 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.096 0.001 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.693 0.001 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.474 0.001 1 3
C4H10O Methyl propyl ether rCH 1.094   1.095 0.001 13 14
C4H10O Ethoxy ethane rCH 1.092   1.093 0.001 4 10
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
C2H5N Aziridine rCH 1.084   1.086 0.002 3 6
C3H4O Methylketene rCH 1.083   1.085 0.002 2 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.567 0.002 3 4
C6H5OH phenol rCH 1.084   1.086 0.002 2 9
C3H7SH 1-Propanethiol rCH 1.090   1.092 0.002 8 10
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
CH3CHS Thioacetaldehyde rCH 1.089   1.091 0.002 1 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.088 0.002 2 7
C4H10O Ethoxy ethane rCH 1.090   1.092 0.002 4 12
CH2NN diazomethane rHC 1.075   1.077 0.002 1 4
C4H10O Methyl propyl ether rCH 1.091   1.094 0.003 5 8
C2H5F fluoroethane rCH 1.091 ±0.007 1.094 0.003 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.095 0.003 3 9
C6H12 Cyclohexane rCH 1.093   1.096 0.003 1 13
C2H5F fluoroethane rCC 1.505 ±0.007 1.508 0.003 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.095 0.003 1 2
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
CHONH2 formamide rNH 1.001   1.004 0.003 3 6
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.332 0.003 1 7
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.003 1 3
C4H6 Cyclobutene rCC 1.517   1.520 0.003 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.082 0.003 2 5
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
BH3 boron trihydride rBH 1.190   1.194 0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.089 0.004 2 4
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.467 0.004 2 3
C4H4N2 1,3-Diazine rCH 1.079   1.083 0.004 3 9
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.084 0.004 2 6
C5H5N Pyridine rC:C 1.390   1.394 0.004 3 5
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.090 0.004 3 5
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
C10H8 naphthalene rC:C 1.410   1.415 0.005 2 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.096 0.005 1 3
CHONH2 formamide rNH 1.001   1.006 0.005 3 5
HSe Selenium monohydride rHSe 1.475 ±0.010 1.480 0.005 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.343 0.005 1 2
CH3CH2OH Ethanol rCH 1.088   1.093 0.005 1 5
NH2CONH2 Urea rNH 0.998   1.004 0.006 4 8
OCSe Carbonyl selenide rC=Se 1.709   1.715 0.006 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.522 0.006 10 13
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.541 0.006 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.534 0.006 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.486 0.006 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.344 0.007 3 5
C3H4N2 1H-Imidazole rCN 1.377   1.384 0.007 3 9
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
C6H5OCH3 Anisole rCO 1.433   1.440 0.007 7 8
LiF lithium fluoride rLiF 1.564 ±0.000 1.571 0.007 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.390 0.007 1 5
As2 Arsenic diatomic rAs#As 2.103   2.110 0.008 1 2
C6H5OH phenol rCH 1.076   1.084 0.008 3 10
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.276 0.008 1 2
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
C5H10 2-Pentene, (Z)- rCC 1.490   1.498 0.008 8 14
CH2CHCH2CH3 1-Butene rCC 1.493   1.501 0.008 2 3
CH3NHCH3 Dimethylamine rCH 1.084   1.092 0.008 3 9
CH3NHCH3 Dimethylamine rCH 1.098   1.106 0.008 3 5
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.335 0.009 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.060 0.009 1 2
C3H6 Cyclopropane rCC 1.501   1.510 0.009 1 2
C3H4O Methylketene rCH 1.083   1.092 0.009 3 6
N2O3 Dinitrogen trioxide rN=O 1.217   1.226 0.009 2 5
C3H4N2 1H-Imidazole rCN 1.364   1.374 0.009 8 9
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.090 0.010 1 9
ClCN chlorocyanogen rC#N 1.161   1.171 0.010 2 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.562 0.011 3 6
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.514 0.012 1 2
HClO4 perchloric acid rHO 0.980   0.992 0.012 3 6
HBr+ hydrogen bromide cation rHBr 1.448   1.460 0.012 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.898 0.012 1 2
H2Se Hydrogen selenide rHSe 1.460   1.472 0.012 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.523 0.012 1 2
C3H7N Cyclopropylamine rCH 1.080   1.092 0.012 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.270 0.012 1 2
C4H10O Methyl propyl ether rCH 1.086   1.098 0.012 1 4
CH3CH2OH Ethanol rCH 1.086   1.099 0.013 2 8
CN Cyano radical rC#N 1.172   1.185 0.013 1 2
NaLi lithium sodium rLiNa 2.889   2.903 0.014 1 2
H2O Water rOH 0.958 ±0.000 0.972 0.014 1 2
MgOH magnesium hydroxide rOH 0.940   0.954 0.014 1 3
NH+ imidogen cation rHN 1.070 ±0.001 1.084 0.014 1 2
C5H8 Spiropentane rCC 1.470   1.484 0.014 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.202 0.015 1 3
N3 azide radical rNN 1.181   1.196 0.015 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.472 0.015 2 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.280 0.016 1 2
HO2 Hydroperoxy radical rOH 0.971   0.987 0.016 1 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.525 0.016 2 3
BeH beryllium monohydride rBeH 1.343   1.359 0.016 1 2
SiH3Cl chlorosilane rSiH 1.475   1.491 0.016 1 3
N2 Nitrogen diatomic rN#N 1.098   1.115 0.017 1 2
CCl2O Phosgene rC=O 1.177   1.194 0.017 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.345 0.017 2 6
SiH4 Silane rSiH 1.480 ±0.000 1.497 0.017 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.237 0.018 1 4
C2H Ethynyl radical rCH 1.047   1.065 0.018 1 3
C3H5 Allyl radical rCH 1.069   1.087 0.018 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.433 0.018 1 2
C4H4N2 Pyridazine rCH 1.064   1.083 0.019 1 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.185 0.019 2 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.134 0.019 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.483 0.019 1 2
SiH3F monofluorosilane rSiH 1.476   1.495 0.019 1 3
OCSe Carbonyl selenide rC=O 1.159   1.178 0.019 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.196 0.019 1 2
BN boron nitride rB=N 1.325   1.344 0.019 1 2
CH2NN diazomethane rN=N 1.139   1.158 0.019 2 3
N(CH3)3 Trimethylamine rCH 1.088   1.108 0.020 2 5
C5H10 2-Pentene, (E)- rCC 1.484   1.504 0.020 4 11
BO boron monoxide rB=O 1.205   1.225 0.020 1 2
HOBr Hypobromous acid rOH 0.961   0.982 0.021 1 2
C6H5OH phenol rCO 1.364   1.385 0.021 1 7
C5H12O Butane, 1-methoxy- rCO 1.415   1.437 0.022 3 4
BeO beryllium oxide rBe=O 1.331   1.353 0.022 1 2
C2 Carbon diatomic rC=C 1.243   1.265 0.022 1 2
MgO magnesium oxide rMgO 1.749   1.771 0.022 1 2
C3O2 Carbon suboxide rC=C 1.251   1.274 0.023 1 2
NH Imidogen rNH 1.036   1.059 0.023 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.177 0.023 1 2
GeH germylidene rHGe 1.588   1.611 0.023 1 2
C4H10O Methyl propyl ether rCO 1.413   1.436 0.023 1 9
DO Hydroxyl-d rDO 0.970   0.993 0.023 1 2
OH Hydroxyl radical rOH 0.970   0.993 0.023 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.166 0.024 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.966 0.024 1 2
O2+ diatomic oxygen cation rOO 1.116   1.141 0.024 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.153 0.025 1 2
CH3OCHO methyl formate rCO 1.334   1.359 0.025 2 3
CH Methylidyne rCH 1.120   1.145 0.025 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.437 0.026 1 2
BH Boron monohydride rBH 1.232   1.258 0.026 1 2
CH2CO Ketene rC=O 1.162   1.188 0.026 2 3
CH3OCHO methyl formate rCO 1.437   1.463 0.026 1 2
SH+ sulfur monohydride cation rHS 1.374   1.401 0.027 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.397 0.027 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.377 0.027 1 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.945 0.027 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.802 0.027 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.219 0.027 2 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.444 0.028 1 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.945 0.028 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.230 0.028 2 4
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.376 0.028 1 2
CH3ONO Methyl nitrite rCO 1.437   1.465 0.028 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.211 0.029 6 7
P2H4 H2PPH2 rPH 1.414   1.443 0.029 1 4
PH+ phosphorus monohydride cation rHP 1.435   1.464 0.029 1 2
P2H4 H2PPH2 rPH 1.417   1.447 0.030 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.706 0.030 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.560 0.030 1 2
BeS beryllium sulfide rBe=S 1.742   1.772 0.031 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.683 0.031 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.336 0.031 2 4
LiO lithium oxide rLiO 1.688   1.720 0.031 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.376 0.031 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.539 0.032 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.090 0.032 12 13
C3H3NO Oxazole rCO 1.357   1.390 0.032 1 5
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.203 0.032 1 2
HNCO Isocyanic acid rC=O 1.164   1.196 0.032 3 4
C4H10O Ethoxy ethane rCO 1.411   1.444 0.033 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.049 0.035 1 2
HO2 Hydroperoxy radical rOO 1.331   1.366 0.035 1 2
MgF Magnesium monofluoride rMgF 1.750   1.785 0.035 1 2
C4H10O Methyl propyl ether rCO 1.408   1.444 0.036 9 10
CHBr3 bromoform rCBr 1.924 ±0.005 1.961 0.037 1 3
MgH magnesium monohydride rMgH 1.730   1.767 0.037 1 2
O2 Oxygen diatomic rO=O 1.208   1.245 0.037 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.460 0.038 5 14
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.354 0.038 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.633 0.038 1 2
HNO3 Nitric acid rNO 1.406   1.444 0.038 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.330 0.038 1 2
SH Mercapto radical rSH 1.341   1.379 0.038 1 2
CP Carbon monophosphide rC#P 1.562   1.601 0.038 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.437 0.039 1 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.313 0.039 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.313 0.039 1 2
BF3 Borane, trifluoro- rBF 1.307   1.346 0.039 1 2
C3O2 Carbon suboxide rC=O 1.146   1.186 0.040 2 4
HCl+ hydrogen chloride cation rHCl 1.315   1.355 0.040 1 2
DS Mercapto-d rSD 1.341   1.381 0.040 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.965 0.040 1 4
BS boron sulfide rBS 1.609   1.650 0.041 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.221 0.041 1 2
H2CS Thioformaldehyde rC=S 1.611   1.652 0.041 1 2
CH3ONO Methyl nitrite rNO 1.398   1.440 0.042 2 6
B2 Boron diatomic rBB 1.590   1.634 0.044 1 2
PH phosphorus monohydride rPH 1.422   1.466 0.044 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.790 0.044 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.398 0.045 5 10
F2 Fluorine diatomic rFF 1.412   1.457 0.045 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.552 0.048 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.435 0.048 1 4
CH3NO3 Methyl nitrate rNO 1.402   1.450 0.048 1 4
BeF Beryllium monofluoride rBeF 1.361   1.410 0.049 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.652 0.050 1 2
SiH Silylidyne rSiH 1.520   1.571 0.051 1 2
SiN Silicon nitride rSiN 1.575   1.627 0.052 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.986 0.052 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.569 0.054 4 5
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.790 0.054 1 2
PN Phosphorus mononitride rP#N 1.491   1.546 0.055 1 2
BeCl beryllium chloride rBeCl 1.797   1.852 0.055 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.416 0.056 1 2
CS carbon monosulfide rC#S 1.535   1.591 0.056 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.769 0.057 2 6
AlH aluminum monohydride rAlH 1.648   1.706 0.058 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.325 0.058 1 2
MgS magnesium sulfide rMgS 2.143   2.200 0.058 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.824 0.060 1 3
FO Oxygen monofluoride rFO 1.354   1.414 0.060 1 2
F2O Difluorine monoxide rFO 1.405   1.465 0.060 1 2
NF nitrogen fluoride rNF 1.317   1.377 0.060 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.501 0.061 1 2
ClCN chlorocyanogen rCCl 1.629   1.691 0.062 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.785 0.065 2 5
CF Fluoromethylidyne rCF 1.276   1.341 0.065 1 2
CCl2O Phosgene rCCl 1.737   1.807 0.071 2 3
AlC Aluminum carbide rC=Al 1.955   2.027 0.072 1 2
P2 Phosphorus diatomic rP#P 1.893   1.966 0.073 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.729 0.075 1 2
AlO Aluminum monoxide rAlO 1.618   1.693 0.075 1 2
Li2 Lithium diatomic rLiLi 2.673   2.748 0.075 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.573 0.076 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.097 0.076 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.685 0.078 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.588 0.079 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.720 0.080 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.870 0.080 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.158 0.081 1 2
AlN Aluminum nitride rN#Al 1.786   1.870 0.084 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.832 0.085 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.847 0.085 1 3
AlS Aluminum sulfide rAlS 2.029   2.115 0.086 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.699 0.087 1 3
HOBr Hypobromous acid rBrO 1.834   1.921 0.087 2 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.254 0.088 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.808 0.088 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.848 0.089 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.888 0.090 1 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.868 0.091 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 2.021 0.091 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.646 0.092 1 2
P2+ phosphorus dimer cation rPP 1.986   2.081 0.095 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.907 0.097 1 3
As4 Arsenic tetramer rAsAs 2.435   2.533 0.098 1 2
MgCl magnesium monochloride rMgCl 2.199   2.298 0.099 1 2
Si2 Silicon diatomic rSiSi 2.246   2.349 0.103 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.140 0.103 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.878 0.104 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.681 0.104 1 5
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.695 0.105 1 2
SiH3F monofluorosilane rSiF 1.595   1.701 0.106 1 2
PO Phosphorus monoxide rP=O 1.476   1.583 0.107 1 2
SiF silicon monofluoride rSiF 1.604   1.713 0.109 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.274 0.110 1 2
PS phosphorus sulfide rP=S 1.900   2.013 0.113 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.543 0.119 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.845 0.124 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.771 0.125 1 2
PF phosphorus monofluoride rFP 1.593   1.718 0.125 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.755 0.126 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.147 0.127 1 3
CCl2 dichloromethylene rCCl 1.711   1.838 0.127 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.161 0.128 1 4
SF Monosulfur monofluoride rSF 1.599   1.728 0.128 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.180 0.129 1 2
HOCl hypochlorous acid rClO 1.691   1.821 0.130 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.665 0.131 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.956 0.131 1 2
BrO Bromine monoxide rOBr 1.718   1.849 0.131 1 2
PO- phosphorus monoxide anion rOP 1.540   1.672 0.132 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.599 0.132 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.219 0.138 1 2
CCl carbon monochloride rCCl 1.649   1.788 0.139 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.271 0.141 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.110 0.143 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.644 0.143 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.587 0.144 1 2
SO Sulfur monoxide rS=O 1.481   1.626 0.145 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.744 0.148 1 2
S2 Sulfur diatomic rS=S 1.889   2.039 0.149 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.564 0.151 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.217 0.155 1 2
Br2 Bromine diatomic rBrBr 2.281   2.438 0.157 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.849 0.160 1 2
SSO Disulfur monoxide rS=O 1.456   1.621 0.165 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.168 0.165 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.752 0.166 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.779 0.168 1 2
PCl phosphorus chloride rPCl 2.018   2.187 0.170 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.306 0.170 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.194 0.174 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.300 0.176 1 5
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.721 0.176 1 4
SSO Disulfur monoxide rS=S 1.884   2.061 0.177 2 3
SCl sulfur monochloride rSCl 1.975   2.158 0.183 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.175 0.187 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.633 0.202 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.098 0.207 1 2
CaCl calcium monochloride rClCa 2.437   2.679 0.242 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.674 0.260 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.670 0.270 2 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.873 0.275 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.918 0.277 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.684 0.280 1 4
C3H3NO Oxazole rCH 1.075   1.406 0.331 3 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.380 0.340 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.434 0.347 1 2
467 molecules.