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 B1B95/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuH Copper monohydride rHCu 1.463   1.366 -0.097 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.195 -0.051 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.424 -0.048 6 8
ScH Scandium monohydride rHSc 1.775 ±0.000 1.732 -0.044 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.883 -0.043 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.533 -0.043 11 15
LiOH lithium hydroxide rLiO 1.582   1.539 -0.043 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.527 -0.037 1 2
LiO lithium oxide rLiO 1.688   1.656 -0.032 1 2
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
As4 Arsenic tetramer rAsAs 2.435   2.407 -0.028 1 2
MgOH magnesium hydroxide rMgO 1.767   1.739 -0.028 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.533 -0.027 3 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.520 -0.026 1 2
C5H9N Pentanenitrile rCC 1.478   1.454 -0.024 4 6
C7H16 heptane rCH 1.121 ±0.007 1.098 -0.023 1 8
C9H8 Indene rCC 1.415 ±0.170 1.393 -0.022 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.515 -0.021 1 5
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.484 -0.021 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.493 -0.021 1 8
CH3CH2CH2CH3 Butane rCH 1.117   1.097 -0.020 1 5
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.091 -0.020 3 4
P2+ phosphorus dimer cation rPP 1.986   1.966 -0.020 1 2
C6H5OCH3 Anisole rCO 1.399   1.380 -0.019 1 7
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.349 -0.019 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.543 -0.018 1 5
CH3COCl Acetyl Chloride rCC 1.506   1.488 -0.018 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.360 -0.017 5 7
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.087 -0.017 1 7
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.428 -0.017 7 8
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.759 -0.016 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.094 -0.015 2 8
C4H5N (E)-2-Butenenitrile rCC 1.432   1.417 -0.015 8 10
CH3COCl Acetyl Chloride rCH 1.105   1.091 -0.014 2 5
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.064 -0.014 1 2
As2 Arsenic diatomic rAs#As 2.103   2.089 -0.014 1 2
C2H2O2 Ethanedial rCC 1.526   1.513 -0.013 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.332 -0.013 2 3
C8H8 cubane rCH 1.097   1.084 -0.013 1 9
C4H4N2 Succinonitrile rCC 1.465   1.453 -0.012 1 3
CH2CHCl Ethene, chloro- rCH 1.090   1.078 -0.012 1 4
C3H6O Propylene oxide rCC 1.513   1.501 -0.012 2 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.303 -0.011 1 2
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
CH3CH2CHO Propanal rCH 1.103   1.092 -0.011 1 6
SH+ sulfur monohydride cation rHS 1.374   1.364 -0.011 1 2
CH3ONO Methyl nitrite rCH 1.102   1.092 -0.010 1 4
PH+ phosphorus monohydride cation rHP 1.435   1.425 -0.010 1 2
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
CH3OCHO methyl formate rCH 1.101   1.092 -0.009 3 8
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.816 -0.009 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.542 -0.009 9 12
C2H Ethynyl radical rC#C 1.217   1.208 -0.008 1 2
C4H4N2 Succinonitrile rCC 1.561   1.553 -0.008 1 2
CH3CHO Acetaldehyde rCH 1.114   1.106 -0.008 1 4
C5H5N Pyridine rC:C 1.400   1.392 -0.008 2 5
C3H4N2 1H-Pyrazole rCH 1.083   1.075 -0.008 5 6
CH2NH Methanimine rCH 1.103   1.095 -0.008 1 3
BH+ boron monohydride cation rHB 1.215   1.208 -0.007 1 2
C4H10O Methyl propyl ether rCH 1.107   1.100 -0.007 10 11
C3H4N2 1H-Pyrazole rCH 1.082   1.075 -0.007 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.080 -0.007 11 12
CH2NN diazomethane rC=N 1.300   1.294 -0.006 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.094 -0.006 5 11
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.081 -0.006 1 7
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
C3H4N2 1H-Pyrazole rCH 1.080   1.074 -0.006 3 4
CH3CH2OH Ethanol rCH 1.098   1.092 -0.006 1 6
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 3
C6H8 1,3-Cyclohexadiene rCH 1.090   1.084 -0.006 1 7
HNCNH diiminomethane rC=N 1.224 ±0.001 1.219 -0.006 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.507 -0.006 9 10
CH3NO3 Methyl nitrate rCH 1.095   1.090 -0.005 5 8
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.509 -0.005 3 9
C3H4N2 1H-Imidazole rCH 1.079   1.074 -0.005 3 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.086 -0.004 1 4
C6H5OH phenol rC:C 1.398   1.394 -0.004 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.075 -0.004 7 8
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.096 -0.004 3 6
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.261 -0.004 1 2
C4H6 Cyclobutene rCH 1.083   1.079 -0.004 1 5
C3H4N2 1H-Imidazole rCH 1.078   1.074 -0.004 5 6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.505 -0.003 2 6
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 7
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.085 -0.003 2 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 7
C6H12 Cyclohexane rCH 1.101   1.098 -0.003 1 7
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.509 -0.003 2 5
B2H6 Diborane rBH 1.320   1.317 -0.003 1 3
MgO magnesium oxide rMgO 1.749   1.746 -0.003 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.092 -0.003 2 6
CH3ONO Methyl nitrite rCH 1.090   1.087 -0.003 1 3
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.290 -0.002 1 2
MgF Magnesium monofluoride rMgF 1.750   1.748 -0.002 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.348 -0.002 3 5
C4H6 Cyclobutene rCH 1.094   1.092 -0.002 3 7
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
CH2CO Ketene rCH 1.083   1.080 -0.002 1 4
C3H7SH 1-Propanethiol rCC 1.529   1.527 -0.002 7 10
C4H10O Methyl propyl ether rCH 1.093   1.091 -0.002 5 6
C2H5N Aziridine rCH 1.083   1.081 -0.002 3 5
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.335 -0.002 1 2
C3H4 cyclopropene rCH 1.072   1.070 -0.002 2 4
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
NS+ nitrogen sulfide cation rNS 1.440   1.438 -0.002 1 2
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
C4H4N2 1,3-Diazine rCH 1.082   1.081 -0.001 2 8
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.513 -0.001 1 4
C4H8 cyclobutane rCH 1.093   1.092 -0.001 1 5
C4H8 cyclobutane rCH 1.091   1.090 -0.001 1 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.479 -0.001 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.083 -0.001 2 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 -0.000 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.471 -0.000 1 2
C5H8 Cyclopentene rCC 1.518   1.518 -0.000 2 4
CH3CHS Thioacetaldehyde rCH 1.090   1.090 -0.000 2 5
C3H8 Propane rCH 1.096   1.096 -0.000 1 4
C6H5OH phenol rCH 1.082   1.082 -0.000 4 11
C2H2 Acetylene rC#C 1.203   1.203 -0.000 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.497 0.000 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
C3H4O Cyclopropanone rCC 1.575   1.575 0.000 3 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.108 0.000 1 5
C4H10O Ethoxy ethane rCH 1.100   1.100 0.000 2 6
C2H5N Aziridine rCH 1.084   1.084 0.000 3 6
C4H10O Methyl propyl ether rCH 1.094   1.094 0.000 13 14
C4H10O Methyl propyl ether rCH 1.099   1.099 0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.098 0.000 2 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.100 0.000 1 11
CH3OCHO methyl formate rCH 1.086   1.087 0.001 1 5
GeF Germanium monofluoride rF-Ge 1.745   1.746 0.001 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.467 0.001 2 3
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
C6H5OH phenol rCH 1.084   1.085 0.001 2 9
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
C3H4O Methylketene rCH 1.083   1.084 0.001 2 5
C4H10O Ethoxy ethane rCH 1.092   1.093 0.001 4 10
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.471 0.001 1 5
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
C3H7SH 1-Propanethiol rCH 1.090   1.091 0.001 8 10
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 8
CH3NO3 Methyl nitrate rCH 1.088   1.089 0.001 5 6
CH3CH2Cl Ethyl chloride rCH 1.086   1.087 0.001 2 7
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.338 0.001 3 5
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.270 0.001 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.471 0.001 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
C5H5N Pyridine rC:C 1.390   1.392 0.002 3 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.694 0.002 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
C7H16 heptane rCC 1.534   1.536 0.002 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.097 0.002 1 2
C4H10O Ethoxy ethane rCH 1.090   1.092 0.002 4 12
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.532 0.002 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
C4H10O Methyl propyl ether rCH 1.091   1.093 0.002 5 8
HCl+ hydrogen chloride cation rHCl 1.315   1.317 0.002 1 2
CH2NN diazomethane rHC 1.075   1.077 0.002 1 4
C6H12 Cyclohexane rCH 1.093   1.096 0.002 1 13
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.429 0.003 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.095 0.003 1 2
ClCN chlorocyanogen rC#N 1.161   1.163 0.003 2 3
C3H7SH 1-Propanethiol rCH 1.092   1.095 0.003 5 7
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.095 0.003 3 9
CH2CHCl Ethene, chloro- rCH 1.079   1.082 0.003 2 5
CH3I methyl iodide rCH 1.084 ±0.003 1.087 0.003 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.083 0.003 2 6
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.332 0.003 1 7
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.478 0.003 3 4
CH4 Methane rCH 1.087 ±0.001 1.091 0.004 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.083 0.004 3 9
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.522 0.004 3 7
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
C4H10O Methyl propyl ether rCC 1.530   1.534 0.004 5 13
D2 Deuterium diatomic rDD 0.742   0.745 0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
CH3COCl Acetyl Chloride rC=O 1.187   1.191 0.004 1 3
H2 Hydrogen diatomic rHH 0.741   0.745 0.004 1 2
HD Deuterium hydride rDH 0.741   0.745 0.004 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.004 1 3
LiOH lithium hydroxide rOH 0.969   0.973 0.004 1 3
C10H8 naphthalene rC:C 1.410   1.414 0.004 2 3
CH3CH2OH Ethanol rCH 1.088   1.093 0.005 1 5
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
C4H10O Ethoxy ethane rCC 1.517   1.522 0.005 2 4
BH3 boron trihydride rBH 1.190   1.195 0.005 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.535 0.005 1 3
CH3CH2CH2CH3 Butane rCC 1.531   1.536 0.005 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.096 0.005 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.090 0.005 2 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.468 0.005 2 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.091 0.005 3 5
SH Mercapto radical rSH 1.341   1.346 0.006 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.376 0.006 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.550 0.006 3 4
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.356 0.006 1 4
CFCl3 Trichloromonofluoromethane rCF 1.345   1.351 0.006 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.543 0.007 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.511 0.007 1 2
C6H5OH phenol rCH 1.076   1.083 0.007 3 10
CCl2O Phosgene rC=O 1.177   1.183 0.007 1 2
CN Cyano radical rC#N 1.172   1.180 0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.106 0.008 3 5
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.598 0.008 1 2
CHONH2 formamide rNH 1.001   1.009 0.008 3 6
C4H10O Methyl propyl ether rCC 1.516   1.524 0.008 10 13
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.543 0.008 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.988 0.008 6 8
CH3NHCH3 Dimethylamine rCH 1.084   1.093 0.009 3 9
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.745 0.009 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.088 0.009 1 9
C4H6O Cyclobutanone rCC 1.556   1.565 0.009 3 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.533 0.009 1 3
C3H4O Methylketene rCH 1.083   1.092 0.009 3 6
SCl sulfur monochloride rSCl 1.975   1.985 0.010 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.474 0.010 1 2
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
HBr+ hydrogen bromide cation rHBr 1.448   1.459 0.010 1 2
CHONH2 formamide rNH 1.001   1.011 0.010 3 5
SiH3Cl chlorosilane rSiH 1.475   1.486 0.011 1 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.230 0.011 1 4
LiCl- lithium chloride anion rLiCl 2.180   2.191 0.011 1 2
C3H7N Cyclopropylamine rCH 1.080   1.091 0.011 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.389 0.011 3 9
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.528 0.012 10 13
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
N2 Nitrogen diatomic rN#N 1.098   1.110 0.013 1 2
C4H10O Methyl propyl ether rCH 1.086   1.099 0.013 1 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.518 0.013 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.396 0.014 1 5
SiH3F monofluorosilane rSiH 1.476   1.490 0.014 1 3
CH3CH2OH Ethanol rCH 1.086   1.100 0.014 2 8
SiH4 Silane rSiH 1.480 ±0.000 1.493 0.014 1 2
OCSe Carbonyl selenide rC=O 1.159   1.172 0.014 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.378 0.014 8 9
C5H10 2-Pentene, (Z)- rCC 1.490   1.504 0.014 8 14
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.542 0.014 1 3
C2 Carbon diatomic rC=C 1.243   1.257 0.014 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.341 0.014 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.180 0.014 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.580 0.015 3 4
CH3CH(NH2)COOH Alanine rCC 1.509   1.524 0.015 2 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.601 0.015 1 3
C5H8 Spiropentane rCC 1.470   1.485 0.015 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.146 0.016 1 2
C3O2 Carbon suboxide rC=C 1.251   1.267 0.016 1 2
C3H6 Cyclopropane rCC 1.501   1.517 0.016 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.908 0.016 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
CH2NN diazomethane rN=N 1.139   1.156 0.017 2 3
C4H4N2 1,3-Diazine rC:N 1.328   1.345 0.017 2 6
C6H5OH phenol rCO 1.364   1.381 0.017 1 7
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.132 0.017 1 2
C6H5OCH3 Anisole rCO 1.433   1.450 0.017 7 8
C4H6 Cyclobutene rCC 1.517   1.534 0.017 1 3
C3H5 Allyl radical rCH 1.069   1.086 0.017 1 2
C4H4N2 Pyridazine rCH 1.064   1.081 0.017 1 5
C4H6 Methylenecyclopropane rCC 1.457   1.475 0.018 2 5
N3 azide radical rNN 1.181   1.200 0.019 1 2
BeF Beryllium monofluoride rBeF 1.361   1.380 0.019 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.107 0.019 2 5
BeH beryllium monohydride rBeH 1.343   1.362 0.020 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.622 0.020 1 2
HClO4 perchloric acid rHO 0.980   1.001 0.021 3 6
C2H5F fluoroethane rCF 1.398 ±0.007 1.419 0.021 1 3
CH2CO Ketene rC=O 1.162   1.183 0.021 2 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.496 0.021 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.445 0.021 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.213 0.021 2 4
AsH3 Arsine rHAs 1.511 ±0.000 1.533 0.022 1 2
HOBr Hypobromous acid rBrO 1.834   1.856 0.022 2 3
C4H6O Cyclobutanone rCC 1.527   1.549 0.022 2 3
BH Boron monohydride rBH 1.232   1.255 0.022 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.664 0.023 1 3
AlC Aluminum carbide rC=Al 1.955   1.978 0.023 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.732 0.023 1 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.574 0.023 3 6
CO Carbon monoxide rC#O 1.128 ±0.000 1.151 0.023 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.011 0.023 1 2
PO Phosphorus monoxide rP=O 1.476   1.499 0.024 1 2
BeS beryllium sulfide rBe=S 1.742   1.765 0.024 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.438 0.024 1 2
P2H4 H2PPH2 rPH 1.417   1.441 0.024 1 3
P2H4 H2PPH2 rPH 1.414   1.439 0.025 1 4
C5H10 2-Pentene, (E)- rCC 1.484   1.509 0.025 4 11
MgH+ magnesium monohydride cation rHMg 1.652   1.677 0.025 1 2
BN boron nitride rB=N 1.325   1.351 0.026 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.439 0.026 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.243 0.026 2 5
CH Methylidyne rCH 1.120   1.147 0.027 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.097 0.027 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.343 0.027 1 3
BeO beryllium oxide rBe=O 1.331   1.358 0.027 1 2
MgOH magnesium hydroxide rOH 0.940   0.967 0.027 1 3
HNCO Isocyanic acid rC=O 1.164   1.192 0.028 3 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.682 0.028 1 2
H2Se Hydrogen selenide rHSe 1.460   1.489 0.029 1 2
BF3 Borane, trifluoro- rBF 1.307   1.336 0.029 1 2
HO2 Hydroperoxy radical rOH 0.971   1.000 0.029 1 3
BS boron sulfide rBS 1.609   1.638 0.029 1 2
GeH germylidene rHGe 1.588   1.618 0.030 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.917 0.030 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.445 0.030 3 4
BO boron monoxide rB=O 1.205   1.235 0.031 1 2
CH3OCHO methyl formate rCO 1.334   1.365 0.031 2 3
C5H10 2-Pentene, (Z)- rCH 1.058   1.089 0.031 12 13
F2 Fluorine diatomic rFF 1.412   1.443 0.031 1 2
C4H10O Methyl propyl ether rCO 1.413   1.445 0.032 1 9
CH3ONO Methyl nitrite rCO 1.437   1.469 0.032 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.337 0.032 2 4
PF+ phosphorus monofluoride cation rFP 1.500   1.533 0.032 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.975 0.033 1 2
H2O Water rOH 0.958 ±0.000 0.991 0.033 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.448 0.034 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.382 0.034 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.198 0.034 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.446 0.035 1 2
DS Mercapto-d rSD 1.341   1.376 0.035 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.310 0.035 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.310 0.035 1 2
CH3OCHO methyl formate rCO 1.437   1.472 0.035 1 2
CP Carbon monophosphide rC#P 1.562   1.598 0.035 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.190 0.036 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.452 0.036 1 5
HOBr Hypobromous acid rOH 0.961   0.997 0.036 1 2
PH phosphorus monohydride rPH 1.422   1.459 0.037 1 2
C3O2 Carbon suboxide rC=O 1.146   1.183 0.037 2 4
N2O3 Dinitrogen trioxide rN=O 1.142   1.179 0.037 1 3
NH Imidogen rNH 1.036   1.074 0.037 1 2
MgH magnesium monohydride rMgH 1.730   1.768 0.038 1 2
H2CS Thioformaldehyde rC=S 1.611   1.649 0.038 1 2
C3H3NO Oxazole rCO 1.357   1.396 0.038 1 5
C4H10O Propane, 2-methoxy- rCO 1.422   1.461 0.039 5 14
C4H10O Ethoxy ethane rCO 1.411   1.451 0.040 1 2
SiH Silylidyne rSiH 1.520   1.561 0.041 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.636 0.041 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.718 0.042 1 2
PO- phosphorus monoxide anion rOP 1.540   1.582 0.042 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.966 0.042 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.403 0.042 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.396 0.043 5 10
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.550 0.043 1 2
DO Hydroxyl-d rDO 0.970   1.013 0.043 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.225 0.043 6 7
OH Hydroxyl radical rOH 0.970   1.013 0.043 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.310 0.043 1 2
C4H10O Methyl propyl ether rCO 1.408   1.452 0.044 9 10
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.969 0.044 1 4
B2 Boron diatomic rBB 1.590   1.634 0.044 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.653 0.044 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.449 0.045 1 4
CH2O2 Dioxirane rOO 1.516 ±0.003 1.561 0.045 4 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.963 0.045 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.248 0.046 2 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.963 0.046 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.549 0.047 1 2
SiN Silicon nitride rSiN 1.575   1.623 0.048 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.823 0.049 1 3
AlH aluminum monohydride rAlH 1.648   1.697 0.049 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.185 0.049 1 2
CF Fluoromethylidyne rCF 1.276   1.325 0.049 1 2
AlO Aluminum monoxide rAlO 1.618   1.668 0.050 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.604 0.050 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.984 0.050 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.222 0.051 1 2
BeCl beryllium chloride rBeCl 1.797   1.848 0.051 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.072 0.052 1 2
CS carbon monosulfide rC#S 1.535   1.587 0.052 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.629 0.052 1 5
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.659 0.052 1 2
PN Phosphorus mononitride rP#N 1.491   1.545 0.054 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.069 0.054 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.867 0.057 1 3
SiF silicon monofluoride rSiF 1.604   1.662 0.057 1 2
BrO Bromine monoxide rOBr 1.718   1.776 0.059 1 2
F2O Difluorine monoxide rFO 1.405   1.465 0.060 1 2
MgS magnesium sulfide rMgS 2.143   2.203 0.060 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.571 0.061 1 2
SiH3F monofluorosilane rSiF 1.595   1.656 0.061 1 2
ClCN chlorocyanogen rCCl 1.629   1.691 0.062 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.701 0.062 1 2
NaLi lithium sodium rLiNa 2.889   2.952 0.063 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.775 0.063 2 6
AlN Aluminum nitride rN#Al 1.786   1.851 0.064 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.453 0.065 1 4
P2 Phosphorus diatomic rP#P 1.893   1.958 0.065 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.824 0.065 1 2
HO2 Hydroperoxy radical rOO 1.331   1.396 0.066 1 2
Li2 Lithium diatomic rLiLi 2.673   2.739 0.066 1 2
HNO3 Nitric acid rNO 1.406   1.473 0.067 1 2
FO Oxygen monofluoride rFO 1.354   1.421 0.067 1 2
IF Iodine monofluoride rFI 1.910   1.979 0.069 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.791 0.071 2 5
O2+ diatomic oxygen cation rOO 1.116   1.187 0.071 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.717 0.071 1 2
NF nitrogen fluoride rNF 1.317   1.390 0.073 1 2
CH3ONO Methyl nitrite rNO 1.398   1.471 0.073 2 6
PF5 Phosphorus pentafluoride rPF 1.534   1.608 0.074 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.478 0.076 1 4
PF phosphorus monofluoride rFP 1.593   1.669 0.076 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.575 0.078 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.798 0.079 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.338 0.080 1 2
AlS Aluminum sulfide rAlS 2.029   2.110 0.081 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.845 0.081 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 2.011 0.082 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.695 0.084 1 2
O2 Oxygen diatomic rO=O 1.208   1.292 0.085 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.697 0.086 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.777 0.088 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.810 0.089 1 2
SF Monosulfur monofluoride rSF 1.599   1.691 0.091 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.870 0.093 1 4
MgCl magnesium monochloride rMgCl 2.199   2.293 0.094 1 2
CCl2O Phosgene rCCl 1.737   1.841 0.104 2 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.736 0.108 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.575 0.109 1 2
Si2 Silicon diatomic rSiSi 2.246   2.356 0.110 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.135 0.115 1 3
PS phosphorus sulfide rP=S 1.900   2.016 0.116 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.560 0.117 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.153 0.120 1 4
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.087 0.120 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.667 0.122 1 4
HOCl hypochlorous acid rClO 1.691   1.815 0.125 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.176 0.126 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.294 0.128 1 2
SO Sulfur monoxide rS=O 1.481   1.613 0.132 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.897 0.135 1 3
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.175 0.138 1 2
SSO Disulfur monoxide rS=O 1.456   1.595 0.138 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.946 0.148 1 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.895 0.148 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.747 0.151 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.213 0.151 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.234 0.153 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.585 0.154 1 2
CCl2 dichloromethylene rCCl 1.711   1.867 0.155 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.171 0.169 1 2
Br2 Bromine diatomic rBrBr 2.281   2.450 0.169 1 2
S2 Sulfur diatomic rS=S 1.889   2.059 0.170 1 2
CCl carbon monochloride rCCl 1.649   1.822 0.173 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.495 0.174 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.645 0.176 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.302 0.178 1 5
PCl5 Phosphorus pentachloride rPCl 2.020   2.204 0.184 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.327 0.191 1 2
PCl phosphorus chloride rPCl 2.018   2.212 0.195 1 2
SSO Disulfur monoxide rS=S 1.884   2.100 0.215 2 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.815 0.217 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.260 0.220 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.626 0.226 2 3
CaCl calcium monochloride rClCa 2.437   2.670 0.233 1 2
C3H3NO Oxazole rCH 1.075   1.412 0.337 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.443 0.356 1 2
465 molecules.