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 MP2=FULL/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.017 -0.203 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.599 -0.126 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.638 -0.107 1 2
CuH Copper monohydride rHCu 1.463   1.369 -0.094 1 2
PS phosphorus sulfide rP=S 1.900   1.820 -0.080 1 2
Si2 Silicon diatomic rSiSi 2.246   2.166 -0.080 1 2
LiO lithium oxide rLiO 1.688   1.613 -0.075 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.983 -0.069 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.521 -0.055 11 15
C6H6 Fulvene rCH 1.130 ±0.030 1.081 -0.049 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.512 -0.048 3 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.732 -0.044 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.496 -0.040 1 5
SiN Silicon nitride rSiN 1.575   1.536 -0.039 1 2
CN Cyano radical rC#N 1.172   1.135 -0.037 1 2
C2H Ethynyl radical rC#C 1.217   1.180 -0.037 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.464 -0.033 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.439 -0.033 6 8
CP Carbon monophosphide rC#P 1.562   1.530 -0.033 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.528 -0.033 1 5
C2H2O2 Ethanedial rCH 1.132   1.100 -0.032 1 3
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.215 -0.031 1 2
C6H5OCH3 Anisole rCO 1.399   1.370 -0.029 1 7
NaF sodium fluoride rNaF 1.926 ±0.000 1.898 -0.028 1 2
C7H16 heptane rCH 1.121 ±0.007 1.093 -0.028 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.085 -0.027 1 5
BH+ boron monohydride cation rHB 1.215   1.188 -0.027 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.447 -0.026 1 3
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.089 -0.026 2 6
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.509 -0.025 1 2
SH+ sulfur monohydride cation rHS 1.374   1.349 -0.025 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.086 -0.025 3 4
CH3CH2CH2CH3 Butane rCH 1.117   1.092 -0.025 1 5
HSe Selenium monohydride rHSe 1.475 ±0.010 1.450 -0.025 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.267 -0.025 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.353 -0.024 5 7
PH+ phosphorus monohydride cation rHP 1.435   1.412 -0.023 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.088 -0.021 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.085 -0.020 2 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.493 -0.020 9 10
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.510 -0.020 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.511 -0.019 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.512 -0.019 1 2
B2H6 Diborane rBH 1.200   1.182 -0.018 1 5
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.073 -0.017 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.463 -0.017 1 2
CH3CH2CHO Propanal rCH 1.103   1.086 -0.017 1 6
C3H8O2 1,3-Propanediol rOH 0.980   0.963 -0.017 6 8
LiOH lithium hydroxide rOH 0.969   0.953 -0.017 1 3
B2H6 Diborane rBH 1.320   1.304 -0.016 1 3
C9H8 Indene rCC 1.415 ±0.170 1.399 -0.016 1 2
MgO magnesium oxide rMgO 1.749   1.733 -0.016 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.531 -0.015 1 2
CH3ONO Methyl nitrite rCH 1.102   1.087 -0.015 1 4
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.460 -0.015 3 4
H2Se Hydrogen selenide rHSe 1.460   1.446 -0.014 1 2
C3H6O Propylene oxide rCC 1.513   1.499 -0.014 2 6
HCl+ hydrogen chloride cation rHCl 1.315   1.301 -0.013 1 2
CH2NH Methanimine rCH 1.103   1.090 -0.013 1 3
C2H2O2 Ethanedial rCC 1.526   1.513 -0.013 1 2
C6H5OCH3 Anisole rCO 1.433   1.420 -0.013 7 8
HBr+ hydrogen bromide cation rHBr 1.448   1.436 -0.013 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.103 -0.013 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.433 -0.012 7 8
C5H8 Cyclopentene rCC 1.518   1.506 -0.012 2 4
CH2 Methylene rCH 1.085   1.073 -0.012 1 2
CH3CH2CHO Propanal rCH 1.105   1.093 -0.012 2 8
CH2CHCl Ethene, chloro- rCH 1.090   1.078 -0.012 1 4
CH3CH2OH Ethanol rCH 1.098   1.087 -0.011 1 6
P2H4 H2PPH2 rPH 1.417   1.406 -0.011 1 3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.497 -0.011 2 6
AlH+ aluminum monohydride cation rHAl 1.602   1.591 -0.011 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.143 -0.011 1 2
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
HBr hydrogen bromide rHBr 1.414 ±0.000 1.404 -0.010 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.502 -0.010 2 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.461 -0.010 1 2
C7H16 heptane rCC 1.534   1.524 -0.010 1 2
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
NH+ imidogen cation rHN 1.070 ±0.001 1.060 -0.010 1 2
GeH germylidene rHGe 1.588   1.578 -0.010 1 2
P2H4 H2PPH2 rPH 1.414   1.404 -0.010 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.077 -0.010 11 12
C4H10O Methyl propyl ether rCH 1.107   1.097 -0.010 10 11
AsH3 Arsine rHAs 1.511 ±0.000 1.501 -0.010 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.080 -0.010 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.534 -0.010 3 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.090 -0.010 3 6
BN boron nitride rB=N 1.325   1.316 -0.009 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.086 -0.009 5 8
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.423 -0.009 4 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.781 -0.009 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.089 -0.009 3 7
OCSe Carbonyl selenide rC=Se 1.709   1.700 -0.009 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.515 -0.009 1 3
CH3CH2CHO Propanal rCH 1.096   1.087 -0.009 1 5
HF+ hydrogen fluoride cation rHF 1.014   1.006 -0.009 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.467 -0.009 5 6
C3H4O Cyclopropanone rCC 1.575   1.566 -0.009 3 4
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.528 -0.008 1 2
C4H10O Methyl propyl ether rCC 1.530   1.522 -0.008 5 13
CH3NC methyl isocyanide rCH 1.094   1.086 -0.008 1 4
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
SiH+ silicon monohydride cation rHSi 1.504   1.496 -0.008 1 2
CH3OCHO methyl formate rCH 1.101   1.093 -0.008 3 8
C3H7SH 1-Propanethiol rCC 1.529   1.521 -0.008 7 10
CH3COCl Acetyl Chloride rCC 1.506   1.498 -0.008 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.557 -0.008 3 4
CH2CO Ketene rCH 1.083   1.075 -0.008 1 4
D2 Deuterium diatomic rDD 0.742   0.734 -0.008 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.375 -0.008 1 5
CH3ONO Methyl nitrite rCH 1.090   1.082 -0.008 1 3
H2 Hydrogen diatomic rHH 0.741   0.734 -0.008 1 2
HD Deuterium hydride rDH 0.741   0.734 -0.008 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.523 -0.008 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.081 -0.007 2 3
CH3CHS Thioacetaldehyde rCH 1.098   1.091 -0.007 2 6
SiH4 Silane rSiH 1.480 ±0.000 1.473 -0.007 1 2
SiH3Cl chlorosilane rSiH 1.475   1.468 -0.007 1 3
C4H10O Methyl propyl ether rCH 1.093   1.086 -0.007 5 6
C4H6O Cyclobutanone rCC 1.556   1.549 -0.007 3 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.090 -0.007 5 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.079 -0.007 3 7
C3H4N2 1H-Pyrazole rCH 1.083   1.076 -0.007 5 6
C3H4N2 1H-Pyrazole rCH 1.082   1.075 -0.007 1 2
SiH3F monofluorosilane rSiH 1.476   1.469 -0.007 1 3
SH Mercapto radical rSH 1.341   1.334 -0.007 1 2
PH phosphorus monohydride rPH 1.422   1.416 -0.007 1 2
C4H10O Ethoxy ethane rCC 1.517   1.511 -0.006 2 4
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.268 -0.006 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.268 -0.006 1 2
DS Mercapto-d rSD 1.341   1.334 -0.006 1 2
C4H6 Cyclobutene rCC 1.517   1.511 -0.006 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.508 -0.006 1 4
BH3 boron trihydride rBH 1.190   1.184 -0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
BCl boron monochloride rBCl 1.719 ±0.000 1.714 -0.006 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.090 -0.005 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.075 -0.005 3 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.085 -0.005 1 4
CH3CH2CHO Propanal rCC 1.509   1.504 -0.005 2 3
CH3CH2CHO Propanal rCC 1.523   1.518 -0.005 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.459 -0.005 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.340 -0.005 2 3
HO2 Hydroperoxy radical rOO 1.331   1.325 -0.005 1 2
C3H8 Propane rCH 1.096   1.091 -0.005 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.090 -0.005 2 6
AlS Aluminum sulfide rAlS 2.029   2.024 -0.005 1 2
C4H10O Methyl propyl ether rCH 1.099   1.094 -0.005 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.085 -0.005 1 2
BH Boron monohydride rBH 1.232   1.227 -0.005 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.095 -0.005 1 11
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.094 -0.005 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.087 -0.005 1 3
CH3CHS Thioacetaldehyde rCH 1.090   1.085 -0.005 2 5
LiCl- lithium chloride anion rLiCl 2.180   2.176 -0.004 1 2
PO Phosphorus monoxide rP=O 1.476   1.472 -0.004 1 2
SiH Silylidyne rSiH 1.520   1.516 -0.004 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.422 -0.004 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.466 -0.004 1 3
C3H4N2 1H-Imidazole rCH 1.079   1.074 -0.004 3 4
C4H6 Cyclobutene rCH 1.094   1.090 -0.004 3 7
C4H8 cyclobutane rCH 1.093   1.089 -0.004 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.082 -0.004 3 8
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.084 -0.004 5 6
C4H10O Methyl propyl ether rCH 1.094   1.090 -0.004 13 14
C3H4N2 1H-Imidazole rCN 1.377   1.374 -0.004 3 9
C4H10O Ethoxy ethane rCH 1.092   1.088 -0.004 4 10
CH3ONO Methyl nitrite rNO 1.398   1.394 -0.004 2 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.086 -0.004 2 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.524 -0.004 1 3
CH Methylidyne rCH 1.120   1.116 -0.004 1 2
CH3OCHO methyl formate rCH 1.086   1.083 -0.003 1 5
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.760 -0.003 1 3
C4H10O Ethoxy ethane rCH 1.090   1.087 -0.003 4 12
C4H10O Propane, 2-methoxy- rCH 1.095   1.092 -0.003 1 2
C2H5N Aziridine rCH 1.083   1.080 -0.003 3 5
C4H10O Ethoxy ethane rCH 1.100   1.097 -0.003 2 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.089 -0.003 1 2
HClO4 perchloric acid rHO 0.980   0.977 -0.003 3 6
BeH beryllium monohydride rBeH 1.343   1.340 -0.003 1 2
C4H10O Methyl propyl ether rCH 1.091   1.088 -0.003 5 8
C4H8 cyclobutane rCH 1.091   1.088 -0.003 1 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.089 -0.003 3 9
C2H5F fluoroethane rCH 1.091 ±0.007 1.088 -0.003 2 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.081 -0.003 2 6
C2H5N Aziridine rCH 1.084   1.081 -0.003 3 6
CH4 Methane rCH 1.087 ±0.001 1.084 -0.003 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.076 -0.003 7 8
CH2NN diazomethane rHC 1.075   1.072 -0.003 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.087 -0.003 9 11
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.468 -0.002 1 5
CH2CHF Ethene, fluoro- rCH 1.082   1.080 -0.002 1 4
C4H10O Methyl propyl ether rCC 1.516   1.514 -0.002 10 13
C4H5N (E)-2-Butenenitrile rCC 1.432   1.430 -0.002 8 10
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.549 -0.002 3 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.312 -0.002 1 2
C4H6 Cyclobutene rCH 1.083   1.081 -0.002 1 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.396 -0.002 1 3
As4 Arsenic tetramer rAsAs 2.435   2.433 -0.002 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.327 -0.002 1 7
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.106 -0.002 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.495 -0.002 1 2
C3H4N2 1H-Imidazole rCH 1.078   1.076 -0.002 5 6
AlH aluminum monohydride rAlH 1.648   1.646 -0.002 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.089 -0.002 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.348 -0.002 1 4
NH Imidogen rNH 1.036   1.035 -0.002 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.773 -0.002 1 2
BeCl beryllium chloride rBeCl 1.797   1.796 -0.002 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.090 -0.002 5 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.087 -0.002 9 10
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
C3H7SH 1-Propanethiol rCH 1.090   1.089 -0.001 8 10
C6H6 Fulvene rC=C 1.349 ±0.002 1.347 -0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.085 -0.001 2 5
CH3COCl Acetyl Chloride rCCl 1.798   1.797 -0.001 1 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.369 -0.001 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.078 -0.001 2 5
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.326 -0.001 1 2
C3H6 Cyclopropane rCC 1.501   1.500 -0.001 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.941 -0.001 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.079 -0.001 5 11
CHClCCl2 Trichloroethylene rCCl 1.712   1.712 -0.000 2 6
CH3CH2Cl Ethyl chloride rCH 1.086   1.086 -0.000 2 7
CH3Br methyl bromide rCH 1.082 ±0.001 1.082 -0.000 1 3
CH3CH2OH Ethanol rCH 1.088   1.088 0.000 1 5
CH2CHF Ethene, fluoro- rCH 1.077   1.077 0.000 2 5
CH3NHCH3 Dimethylamine rCH 1.098   1.098 0.000 3 5
C3H4N2 1H-Imidazole rCN 1.364   1.364 0.000 8 9
CH3CHS Thioacetaldehyde rCH 1.089   1.089 0.000 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.804 0.000 8 9
C4H10O Methyl propyl ether rCO 1.413   1.413 0.000 1 9
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.693 0.000 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.085 0.000 2 4
C2H3 vinyl rCH 1.085   1.085 0.000 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.080 0.000 2 6
C6H6 Fulvene rCH 1.078 ±0.005 1.079 0.001 3 9
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.471 0.001 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.082 0.001 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.001 4 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.464 0.001 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.088 0.001 1 2
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.412 0.001 1 2
DO Hydroxyl-d rDO 0.970   0.971 0.002 1 2
CH3ONO Methyl nitrite rCO 1.437   1.439 0.002 1 2
OH Hydroxyl radical rOH 0.970   0.971 0.002 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.095 0.002 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.507 0.002 1 2
CH3OCHO methyl formate rCO 1.437   1.440 0.003 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.723 0.003 2 5
C6H6 Fulvene rC=C 1.355 ±0.004 1.358 0.003 3 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.567 0.003 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.089 0.003 3 5
H2O Water rOH 0.958 ±0.000 0.961 0.003 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.220 0.003 2 5
BS boron sulfide rBS 1.609   1.612 0.003 1 2
N3 azide radical rNN 1.181   1.184 0.003 1 2
H2CS Thioformaldehyde rC=S 1.611   1.614 0.003 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.921 0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.087 0.003 3 9
B2 Boron diatomic rBB 1.590   1.594 0.004 1 2
HO2 Hydroperoxy radical rOH 0.971   0.975 0.004 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.497 0.004 2 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.766 0.004 1 3
C4H6O Cyclobutanone rCC 1.527   1.531 0.004 2 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.921 0.004 1 2
MgH magnesium monohydride rMgH 1.730   1.734 0.004 1 2
CCl2 dichloromethylene rCCl 1.711   1.716 0.004 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.782 0.005 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.135 0.005 1 2
HNO3 Nitric acid rNO 1.406   1.411 0.005 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.056 0.005 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.085 0.006 1 9
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.225 0.006 1 4
KF Potassium Fluoride rKF 2.171 ±0.000 2.178 0.006 1 2
MgF Magnesium monofluoride rMgF 1.750   1.756 0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.810 0.006 5 8
CCl2O Phosgene rCCl 1.737   1.743 0.006 2 3
C5H8 Spiropentane rCC 1.470   1.477 0.007 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.464 0.007 2 5
ClCN chlorocyanogen rCCl 1.629   1.636 0.007 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.683 0.007 1 2
C3H7N Cyclopropylamine rCH 1.080   1.087 0.007 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.423 0.007 1 5
C5H10 2-Pentene, (Z)- rCC 1.490   1.497 0.007 8 14
C4H10O Ethoxy ethane rCO 1.411   1.418 0.007 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.272 0.007 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.324 0.008 1 3
C4H10O Methyl propyl ether rCH 1.086   1.094 0.008 1 4
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.346 0.009 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.396 0.009 1 4
CH3CH2OH Ethanol rCH 1.086   1.095 0.009 2 8
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.884 0.009 1 2
F2 Fluorine diatomic rFF 1.412   1.421 0.009 1 2
BeS beryllium sulfide rBe=S 1.742   1.750 0.009 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.042 0.009 1 4
CFCl3 Trichloromonofluoromethane rCF 1.345   1.354 0.009 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.934 0.009 1 4
NH2CONH2 Urea rNH 0.998   1.007 0.009 4 8
OH- hydroxide anion rOH 0.964   0.973 0.009 1 2
CS carbon monosulfide rC#S 1.535   1.545 0.010 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.432 0.010 5 14
C4H10O Methyl propyl ether rCO 1.408   1.418 0.010 9 10
CHBr3 bromoform rCBr 1.924 ±0.005 1.934 0.010 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.234 0.010 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.662 0.010 1 2
HOBr Hypobromous acid rOH 0.961   0.971 0.010 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.944 0.010 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.072 0.010 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.520 0.011 2 3
CH2NN diazomethane rN=N 1.139   1.150 0.011 2 3
MgOH magnesium hydroxide rOH 0.940   0.951 0.011 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.607 0.011 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.747 0.011 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.758 0.011 1 3
SiHCl3 Trichlorosilane rSiCl 2.020   2.031 0.011 1 3
C3H3NO Oxazole rCO 1.357   1.369 0.011 1 5
CH3OCHO methyl formate rCO 1.334   1.345 0.011 2 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.514 0.012 1 2
LiOH lithium hydroxide rLiO 1.582   1.593 0.012 1 2
NF nitrogen fluoride rNF 1.317   1.329 0.012 1 2
BO boron monoxide rB=O 1.205   1.216 0.012 1 2
CH2NN diazomethane rC=N 1.300   1.312 0.012 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.279 0.012 1 2
AlC Aluminum carbide rC=Al 1.955   1.967 0.012 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.360 0.012 1 2
MgOH magnesium hydroxide rMgO 1.767   1.779 0.012 1 2
CF Fluoromethylidyne rCF 1.276   1.289 0.013 1 2
MgS magnesium sulfide rMgS 2.143   2.155 0.013 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.200 0.013 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.101 0.013 2 5
CCl carbon monochloride rCCl 1.649   1.662 0.013 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.758 0.013 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.943 0.013 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.415 0.013 1 4
C2H Ethynyl radical rCH 1.047   1.060 0.013 1 3
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.788 0.014 1 3
C2H2 Acetylene rC#C 1.203   1.217 0.014 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.283 0.015 1 2
BF3 Borane, trifluoro- rBF 1.307   1.322 0.015 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.531 0.015 4 5
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.826 0.016 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.670 0.016 1 2
BeF Beryllium monofluoride rBeF 1.361   1.378 0.017 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.501 0.017 4 11
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.663 0.017 1 2
CH2CO Ketene rC=O 1.162   1.179 0.017 2 3
CCl2O Phosgene rC=O 1.177   1.194 0.017 1 2
F2O Difluorine monoxide rFO 1.405   1.423 0.018 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.525 0.018 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.461 0.018 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.210 0.018 2 4
OCSe Carbonyl selenide rC=O 1.159   1.177 0.019 1 2
MgCl magnesium monochloride rMgCl 2.199   2.218 0.019 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.183 0.019 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.190 0.019 1 2
HNCO Isocyanic acid rC=O 1.164   1.183 0.019 3 4
PCl phosphorus chloride rPCl 2.018   2.037 0.019 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.222 0.020 2 4
NaH sodium hydride rNaH 1.887 ±0.000 1.906 0.020 1 2
SiH3F monofluorosilane rSiF 1.595   1.616 0.021 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.403 0.021 1 4
C2 Carbon diatomic rC=C 1.243   1.264 0.021 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.150 0.022 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.188 0.022 2 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.280 0.022 1 2
SiF silicon monofluoride rSiF 1.604   1.627 0.022 1 2
ClCN chlorocyanogen rC#N 1.161   1.183 0.023 2 3
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.953 0.023 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.200 0.023 1 2
HOCl hypochlorous acid rClO 1.691   1.714 0.023 1 3
P2+ phosphorus dimer cation rPP 1.986   2.009 0.024 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.061 0.025 1 2
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.784 0.025 1 2
BeO beryllium oxide rBe=O 1.331   1.356 0.025 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.439 0.025 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.492 0.026 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.616 0.026 1 2
PF phosphorus monofluoride rFP 1.593   1.619 0.027 1 2
Br2 Bromine diatomic rBrBr 2.281   2.308 0.027 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.193 0.027 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.581 0.027 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.015 0.027 1 2
HOBr Hypobromous acid rBrO 1.834   1.861 0.027 2 3
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.086 0.028 12 13
CH3ONO Methyl nitrite rN=O 1.182   1.210 0.028 6 7
LiH Lithium Hydride rLiH 1.595 ±0.000 1.623 0.028 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.165 0.029 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.382 0.029 5 10
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.640 0.030 1 2
AlO Aluminum monoxide rAlO 1.618   1.648 0.030 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.391 0.030 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.642 0.030 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.659 0.031 1 2
S2 Sulfur diatomic rS=S 1.889   1.920 0.031 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.173 0.031 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.753 0.032 1 2
N2 Nitrogen diatomic rN#N 1.098   1.130 0.032 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.445 0.032 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.542 0.033 1 2
BrO Bromine monoxide rOBr 1.718   1.750 0.033 1 2
SSO Disulfur monoxide rS=S 1.884   1.917 0.033 2 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.338 0.033 2 4
SeO Selenium monoxide rSeO 1.639 ±0.001 1.673 0.033 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.467 0.036 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.643 0.036 1 2
C3O2 Carbon suboxide rC=O 1.146   1.182 0.036 2 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.928 0.037 1 2
NO+ nitric oxide cation rN=O 1.066   1.103 0.037 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.538 0.038 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.623 0.038 1 3
O2 Oxygen diatomic rO=O 1.208   1.246 0.038 1 2
P2 Phosphorus diatomic rP#P 1.893   1.932 0.039 1 2
As2 Arsenic diatomic rAs#As 2.103   2.142 0.039 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.585 0.040 1 4
NS+ nitrogen sulfide cation rNS 1.440   1.481 0.041 1 2
PO- phosphorus monoxide anion rOP 1.540   1.581 0.041 1 2
AlN Aluminum nitride rN#Al 1.786   1.827 0.041 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.441 0.041 2 3
SO Sulfur monoxide rS=O 1.481   1.524 0.043 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.064 0.043 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.869 0.044 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.865 0.044 1 2
PN Phosphorus mononitride rP#N 1.491   1.536 0.045 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.450 0.046 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.735 0.046 1 2
SSO Disulfur monoxide rS=O 1.456   1.504 0.048 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.690 0.049 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.131 0.053 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.296 0.054 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.481 0.057 1 2
SF Monosulfur monofluoride rSF 1.599   1.656 0.057 1 2
O2+ diatomic oxygen cation rOO 1.116   1.187 0.071 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.741 0.074 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.044 0.077 1 2
NaLi lithium sodium rLiNa 2.889   2.968 0.079 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.680 0.082 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.074 0.098 1 2
Li2 Lithium diatomic rLiLi 2.673   2.773 0.100 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.112 0.109 1 2
CaCl calcium monochloride rClCa 2.437   2.566 0.129 1 2
FO Oxygen monofluoride rFO 1.354   1.506 0.152 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.260 0.220 1 3
C3H3NO Oxazole rCH 1.075   1.388 0.313 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.413 0.326 1 2
455 molecules.