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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.990 -0.087 1 2
PS phosphorus sulfide rP=S 1.900   1.819 -0.081 1 2
Si2 Silicon diatomic rSiSi 2.246   2.167 -0.079 1 2
LiO lithium oxide rLiO 1.688   1.611 -0.078 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.522 -0.054 11 15
C6H6 Fulvene rCH 1.130 ±0.030 1.082 -0.048 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.515 -0.045 3 5
SiN Silicon nitride rSiN 1.575   1.538 -0.037 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.499 -0.037 1 5
CN Cyano radical rC#N 1.172   1.135 -0.037 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.461 -0.036 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.740 -0.035 1 2
C2H Ethynyl radical rC#C 1.217   1.183 -0.034 1 2
C2H2O2 Ethanedial rCH 1.132   1.099 -0.033 1 3
CP Carbon monophosphide rC#P 1.562   1.529 -0.033 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.440 -0.032 6 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.530 -0.031 1 5
LiCl- lithium chloride anion rLiCl 2.180   2.150 -0.030 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.217 -0.029 1 2
BH+ boron monohydride cation rHB 1.215   1.188 -0.027 1 2
C7H16 heptane rCH 1.121 ±0.007 1.094 -0.027 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.085 -0.027 1 5
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.508 -0.027 1 2
C6H5OCH3 Anisole rCO 1.399   1.373 -0.026 1 7
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.448 -0.025 1 3
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.086 -0.025 3 4
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.090 -0.025 2 6
HSe Selenium monohydride rHSe 1.475 ±0.010 1.451 -0.024 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.093 -0.024 1 5
SH+ sulfur monohydride cation rHS 1.374   1.350 -0.024 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.269 -0.023 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.412 -0.023 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.354 -0.023 5 7
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
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.245 -0.020 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.511 -0.019 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.512 -0.019 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.691 -0.018 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.462 -0.018 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.496 -0.017 9 10
B2H6 Diborane rBH 1.200   1.183 -0.017 1 5
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.073 -0.017 1 3
BCl boron monochloride rBCl 1.719 ±0.000 1.703 -0.017 1 2
B2H6 Diborane rBH 1.320   1.304 -0.016 1 3
CH3CH2CHO Propanal rCH 1.103   1.087 -0.016 1 6
CuH Copper monohydride rHCu 1.463   1.448 -0.015 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.965 -0.015 6 8
CH3ONO Methyl nitrite rCH 1.102   1.087 -0.015 1 4
C3H6O Propylene oxide rCC 1.513   1.499 -0.014 2 6
H2Se Hydrogen selenide rHSe 1.460   1.446 -0.014 1 2
CH2NH Methanimine rCH 1.103   1.089 -0.014 1 3
C9H8 Indene rCC 1.415 ±0.170 1.402 -0.013 1 2
LiOH lithium hydroxide rOH 0.969   0.956 -0.013 1 3
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.462 -0.013 3 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.102 -0.013 1 2
C2H2O2 Ethanedial rCC 1.526   1.514 -0.012 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.302 -0.012 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.499 -0.012 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.590 -0.012 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.433 -0.012 7 8
P2H4 H2PPH2 rPH 1.417   1.405 -0.012 1 3
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
BH Boron monohydride rBH 1.232   1.221 -0.011 1 2
CH3CH2CHO Propanal rCH 1.115   1.104 -0.011 3 10
NO Nitric oxide rN=O 1.154 ±0.000 1.143 -0.011 1 2
CH3CH2CHO Propanal rCH 1.105   1.094 -0.011 2 8
GeH germylidene rHGe 1.588   1.577 -0.011 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.438 -0.011 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.079 -0.011 1 4
CH3CHO Acetaldehyde rCH 1.114   1.103 -0.011 1 4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.497 -0.011 2 6
P2H4 H2PPH2 rPH 1.414   1.404 -0.010 1 4
C5H8 Cyclopentene rCC 1.518   1.508 -0.010 2 4
C4H10O Methyl propyl ether rCH 1.107   1.097 -0.010 10 11
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.520 -0.010 1 2
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
C6H8 1,3-Cyclohexadiene rCH 1.100   1.090 -0.010 5 11
C7H16 heptane rCC 1.534   1.524 -0.010 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.503 -0.009 2 5
SiH+ silicon monohydride cation rHSi 1.504   1.495 -0.009 1 2
CH3OCHO methyl formate rCH 1.101   1.092 -0.009 3 8
CH3NO3 Methyl nitrate rCH 1.095   1.086 -0.009 5 8
SiH3F monofluorosilane rSiH 1.476   1.467 -0.009 1 3
NH+ imidogen cation rHN 1.070 ±0.001 1.061 -0.009 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.089 -0.009 3 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.078 -0.009 11 12
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.537 -0.009 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.081 -0.009 1 3
C6H5OCH3 Anisole rCO 1.433   1.424 -0.009 7 8
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.092 -0.008 3 6
CH3COCl Acetyl Chloride rCCl 1.798   1.790 -0.008 1 4
C6H6 Fulvene rCC 1.476 ±0.008 1.468 -0.008 5 6
CH3NC methyl isocyanide rCH 1.094   1.086 -0.008 1 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.516 -0.008 1 3
CH3COCl Acetyl Chloride rCC 1.506   1.498 -0.008 1 2
CH3CH2CHO Propanal rCH 1.096   1.088 -0.008 1 5
SiH3Cl chlorosilane rSiH 1.475   1.467 -0.008 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.536 -0.008 3 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.406 -0.008 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.472 -0.008 1 2
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
C3H7SH 1-Propanethiol rCC 1.529   1.521 -0.008 7 10
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 4
D2 Deuterium diatomic rDD 0.742   0.734 -0.008 1 2
H2 Hydrogen diatomic rHH 0.741   0.734 -0.008 1 2
HD Deuterium hydride rDH 0.741   0.734 -0.008 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.782 -0.008 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.529 -0.007 1 2
CH3ONO Methyl nitrite rCH 1.090   1.083 -0.007 1 3
CH Methylidyne rCH 1.120   1.113 -0.007 1 2
PH phosphorus monohydride rPH 1.422   1.415 -0.007 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.083 -0.007 1 7
C4H10O Methyl propyl ether rCC 1.530   1.523 -0.007 5 13
CH3CH2CH2CH3 Butane rCC 1.531   1.524 -0.007 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.088 -0.007 1 4
CH2CO Ketene rCH 1.083   1.076 -0.007 1 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.081 -0.007 2 3
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.757 -0.007 1 3
HF+ hydrogen fluoride cation rHF 1.014   1.008 -0.007 1 2
C6H12 Cyclohexane rCH 1.101   1.095 -0.007 1 7
CH3CHS Thioacetaldehyde rCH 1.098   1.091 -0.007 2 6
C3H4N2 1H-Pyrazole rCH 1.083   1.076 -0.007 5 6
SH Mercapto radical rSH 1.341   1.334 -0.007 1 2
C4H10O Ethoxy ethane rCC 1.517   1.511 -0.006 2 4
CH3CH2CHO Propanal rCC 1.509   1.503 -0.006 2 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.080 -0.006 3 7
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.084 -0.006 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.091 -0.006 5 6
DS Mercapto-d rSD 1.341   1.334 -0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
SiHCl3 Trichlorosilane rSiH 1.464   1.458 -0.006 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.559 -0.006 3 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.936 -0.006 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.076 -0.006 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
BH3 boron trihydride rBH 1.190   1.184 -0.006 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.376 -0.006 1 5
C4H10O Methyl propyl ether rCH 1.093   1.087 -0.006 5 6
BN boron nitride rB=N 1.325   1.319 -0.006 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.269 -0.006 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.687 -0.006 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.269 -0.006 1 2
SiH Silylidyne rSiH 1.520   1.515 -0.006 1 2
C4H10O Methyl propyl ether rCH 1.099   1.094 -0.005 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.094 -0.005 2 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.095 -0.005 1 11
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.090 -0.005 2 6
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.509 -0.005 1 4
C3H8 Propane rCH 1.096   1.091 -0.005 1 4
AlS Aluminum sulfide rAlS 2.029   2.024 -0.005 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.076 -0.004 3 4
C6H8 1,3-Cyclohexadiene rCC 1.466   1.462 -0.004 2 3
BeH beryllium monohydride rBeH 1.343   1.338 -0.004 1 2
CH3CH2CHO Propanal rCC 1.523   1.519 -0.004 1 2
C4H6O Cyclobutanone rCC 1.556   1.552 -0.004 3 5
C4H6 Cyclobutene rCC 1.517   1.513 -0.004 1 3
C3H8O2 Methane, dimethoxy- rCO 1.432   1.428 -0.004 4 6
CH3CHS Thioacetaldehyde rCH 1.090   1.086 -0.004 2 5
C4H6 Cyclobutene rCH 1.094   1.090 -0.004 3 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.088 -0.004 1 3
CH3NO3 Methyl nitrate rCH 1.088   1.084 -0.004 5 6
C4H10O Ethoxy ethane rCH 1.100   1.096 -0.004 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.082 -0.004 3 8
C2H5N Aziridine rCH 1.083   1.079 -0.004 3 5
C3H4N2 1H-Imidazole rCH 1.079   1.075 -0.003 3 4
C4H10O Propane, 2-methoxy- rCH 1.095   1.092 -0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.080 -0.003 1 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.105 -0.003 1 5
CH3OCHO methyl formate rCH 1.086   1.083 -0.003 1 5
C4H8 cyclobutane rCH 1.093   1.090 -0.003 1 5
C6H6 Fulvene rCC 1.470 ±0.004 1.467 -0.003 1 3
BeCl beryllium chloride rBeCl 1.797   1.794 -0.003 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.087 -0.003 2 7
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.759 -0.003 1 3
C4H10O Methyl propyl ether rCH 1.094   1.091 -0.003 13 14
C3H4N2 1H-Imidazole rCH 1.079   1.076 -0.003 7 8
CH2CHF Ethene, fluoro- rCH 1.082   1.079 -0.003 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.674 -0.003 1 2
C4H10O Ethoxy ethane rCH 1.092   1.089 -0.003 4 10
NH Imidogen rNH 1.036   1.034 -0.003 1 2
C4H10O Ethoxy ethane rCH 1.090   1.087 -0.003 4 12
HO2 Hydroperoxy radical rOO 1.331   1.328 -0.002 1 2
C2H5N Aziridine rCH 1.084   1.082 -0.002 3 6
C4H10O Methyl propyl ether rCC 1.516   1.514 -0.002 10 13
C5H10 2-Pentene, (Z)- rCH 1.092   1.090 -0.002 1 2
C3H4O Cyclopropanone rCC 1.575   1.573 -0.002 3 4
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
C4H10O Methyl propyl ether rCH 1.091   1.089 -0.002 5 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.526 -0.002 1 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.082 -0.002 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.090 -0.002 3 9
AlH aluminum monohydride rAlH 1.648   1.646 -0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.085 -0.002 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.430 -0.002 8 10
C3H4N2 1H-Imidazole rCN 1.377   1.376 -0.002 3 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.088 -0.002 9 11
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.468 -0.002 1 5
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.343 -0.002 2 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.424 -0.002 1 2
CH2NN diazomethane rHC 1.075   1.073 -0.002 1 4
C3H4N2 1H-Imidazole rCH 1.078   1.076 -0.002 5 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.090 -0.001 2 6
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
C6H12 Cyclohexane rCH 1.093   1.092 -0.001 1 13
HClO4 perchloric acid rHO 0.980   0.979 -0.001 3 6
CCl2 dichloromethylene rCCl 1.711   1.710 -0.001 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.550 -0.001 3 6
C3H7SH 1-Propanethiol rCH 1.092   1.091 -0.001 5 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.088 -0.001 9 10
C3H7SH 1-Propanethiol rCH 1.090   1.089 -0.001 8 10
CH3CH2Cl Ethyl chloride rCH 1.090   1.090 -0.001 1 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.712 -0.000 2 6
CH3CHO Acetaldehyde rCH 1.086   1.086 -0.000 2 5
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.470 -0.000 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.086 -0.000 2 7
C2H2 Acetylene rCH 1.063   1.063 -0.000 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.079 0.000 2 5
C6H6 Fulvene rCH 1.080 ±0.005 1.080 0.000 5 11
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.085 0.000 2 4
CH3NHCH3 Dimethylamine rCH 1.098   1.098 0.000 3 5
CH3ONO Methyl nitrite rNO 1.398   1.398 0.000 2 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.000 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.089 0.000 1 4
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.327 0.000 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.330 0.001 1 7
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.748 0.001 1 3
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.082 0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.805 0.001 8 9
CH2CHF Ethene, fluoro- rCH 1.077   1.078 0.001 2 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.094 0.001 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.506 0.001 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.315 0.001 1 2
C2H3 vinyl rCH 1.085   1.086 0.001 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.081 0.001 2 6
C6H6 Fulvene rCH 1.078 ±0.005 1.079 0.001 3 9
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.465 0.002 2 3
C4H6O Cyclobutanone rCC 1.527   1.529 0.002 2 3
AlO Aluminum monoxide rAlO 1.618   1.620 0.002 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.053 0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.089 0.002 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.064 0.002 4 5
C6H6 Fulvene rC=C 1.349 ±0.002 1.351 0.002 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.367 0.002 8 9
C3H6 Cyclopropane rCC 1.501   1.503 0.002 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.723 0.003 2 5
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.089 0.003 3 5
CCl2O Phosgene rCCl 1.737   1.739 0.003 2 3
N3 azide radical rNN 1.181   1.184 0.003 1 2
BS boron sulfide rBS 1.609   1.612 0.003 1 2
DO Hydroxyl-d rDO 0.970   0.973 0.003 1 2
As4 Arsenic tetramer rAsAs 2.435   2.438 0.003 1 2
OH Hydroxyl radical rOH 0.970   0.973 0.003 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.501 0.004 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.088 0.004 3 9
CH2CHCH2CH3 1-Butene rCC 1.493   1.497 0.004 2 3
MgH magnesium monohydride rMgH 1.730   1.734 0.004 1 2
H2O Water rOH 0.958 ±0.000 0.963 0.005 1 2
CCl carbon monochloride rCCl 1.649   1.654 0.005 1 2
H2CS Thioformaldehyde rC=S 1.611   1.616 0.005 1 2
PO Phosphorus monoxide rP=O 1.476   1.481 0.005 1 2
OH- hydroxide anion rOH 0.964   0.969 0.005 1 2
C4H10O Methyl propyl ether rCO 1.413   1.418 0.005 1 9
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.782 0.005 1 4
ClCN chlorocyanogen rCCl 1.629   1.634 0.005 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.222 0.005 2 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.602 0.006 1 2
HO2 Hydroperoxy radical rOH 0.971   0.977 0.006 1 3
CS carbon monosulfide rC#S 1.535   1.541 0.006 1 2
C3H7N Cyclopropylamine rCH 1.080   1.086 0.006 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.418 0.007 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.086 0.007 1 9
C6H6 Fulvene rC=C 1.355 ±0.004 1.362 0.007 3 5
CHBr3 bromoform rCBr 1.924 ±0.005 1.931 0.007 1 3
CuF Copper monofluoride rCuF 1.745 ±0.000 1.752 0.007 1 2
CH3ONO Methyl nitrite rCO 1.437   1.444 0.007 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.811 0.007 5 8
CH3OCHO methyl formate rCO 1.437   1.444 0.007 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.932 0.007 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.058 0.007 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.883 0.008 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.138 0.008 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.465 0.008 2 5
Cu2 Copper dimer rCuCu 2.220   2.228 0.008 1 2
C4H10O Methyl propyl ether rCH 1.086   1.094 0.008 1 4
C5H8 Spiropentane rCC 1.470   1.478 0.008 1 2
B2 Boron diatomic rBB 1.590   1.598 0.008 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.358 0.008 1 4
C5H10 2-Pentene, (Z)- rCC 1.490   1.499 0.009 8 14
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.926 0.009 1 2
MgO magnesium oxide rMgO 1.749   1.758 0.009 1 2
BeS beryllium sulfide rBe=S 1.742   1.751 0.009 1 2
HNO3 Nitric acid rNO 1.406   1.415 0.009 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.926 0.010 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.944 0.010 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.662 0.010 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.043 0.010 1 4
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.229 0.010 1 4
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
CH2NN diazomethane rN=N 1.139   1.149 0.010 2 3
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.175 0.011 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.031 0.011 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.236 0.011 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.327 0.011 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.073 0.012 1 2
HOBr Hypobromous acid rOH 0.961   0.973 0.012 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.428 0.012 1 5
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.349 0.012 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.400 0.012 1 4
C4H10O Ethoxy ethane rCO 1.411   1.423 0.012 1 2
CH3OCHO methyl formate rCO 1.334   1.347 0.013 2 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.522 0.013 2 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.943 0.013 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.362 0.014 1 2
MgOH magnesium hydroxide rOH 0.940   0.954 0.014 1 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.384 0.014 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.102 0.014 2 5
BO boron monoxide rB=O 1.205   1.219 0.014 1 2
C3H3NO Oxazole rCO 1.357   1.372 0.014 1 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.412 0.014 1 3
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.417 0.015 1 4
C4H10O Methyl propyl ether rCO 1.408   1.423 0.015 9 10
C2H Ethynyl radical rCH 1.047   1.061 0.015 1 3
C4H10O Propane, 2-methoxy- rCO 1.422   1.437 0.015 5 14
CH2NN diazomethane rC=N 1.300   1.315 0.015 1 2
MgS magnesium sulfide rMgS 2.143   2.158 0.016 1 2
LiOH lithium hydroxide rLiO 1.582   1.597 0.016 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.203 0.016 1 3
C2H2 Acetylene rC#C 1.203   1.219 0.017 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.284 0.018 1 2
CH2CO Ketene rC=O 1.162   1.180 0.018 2 3
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.286 0.018 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.502 0.018 4 11
CF Fluoromethylidyne rCF 1.276   1.295 0.018 1 2
BF3 Borane, trifluoro- rBF 1.307   1.326 0.019 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.945 0.019 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.906 0.020 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.212 0.020 2 4
CCl2O Phosgene rC=O 1.177   1.197 0.020 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.186 0.020 2 3
HNCO Isocyanic acid rC=O 1.164   1.184 0.020 3 4
OCSe Carbonyl selenide rC=O 1.159   1.179 0.020 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.223 0.021 2 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.279 0.021 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.464 0.021 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.528 0.021 1 2
F2 Fluorine diatomic rFF 1.412   1.433 0.021 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.537 0.021 4 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.366 0.021 1 2
NF nitrogen fluoride rNF 1.317   1.339 0.022 1 2
PCl phosphorus chloride rPCl 2.018   2.040 0.022 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.150 0.022 1 2
AlC Aluminum carbide rC=Al 1.955   1.977 0.022 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.059 0.022 1 2
C2 Carbon diatomic rC=C 1.243   1.266 0.023 1 2
P2+ phosphorus dimer cation rPP 1.986   2.009 0.023 1 2
ClCN chlorocyanogen rC#N 1.161   1.184 0.024 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.201 0.024 1 2
MgCl magnesium monochloride rMgCl 2.199   2.223 0.024 1 2
BrO Bromine monoxide rOBr 1.718   1.742 0.024 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.664 0.024 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.588 0.024 1 2
HOCl hypochlorous acid rClO 1.691   1.715 0.025 1 3
C3H8O2 Methane, dimethoxy- rCO 1.382   1.407 0.025 1 4
F2O Difluorine monoxide rFO 1.405   1.430 0.025 1 2
HOBr Hypobromous acid rBrO 1.834   1.859 0.025 2 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.637 0.026 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.622 0.027 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.957 0.027 2 3
CH3ONO Methyl nitrite rN=O 1.182   1.209 0.027 6 7
SCl sulfur monochloride rSCl 1.975   2.003 0.027 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.164 0.028 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.802 0.028 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.442 0.028 1 2
C3O2 Carbon suboxide rC=C 1.251   1.279 0.028 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.086 0.028 12 13
Br2 Bromine diatomic rBrBr 2.281   2.309 0.028 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.170 0.028 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.195 0.029 1 2
BeO beryllium oxide rBe=O 1.331   1.360 0.029 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.496 0.029 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.765 0.029 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.642 0.030 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.018 0.030 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.384 0.031 5 10
S2 Sulfur diatomic rS=S 1.889   1.920 0.031 1 2
N2 Nitrogen diatomic rN#N 1.098   1.130 0.032 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.778 0.032 1 2
BeF Beryllium monofluoride rBeF 1.361   1.394 0.033 1 2
SSO Disulfur monoxide rS=S 1.884   1.918 0.033 2 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.808 0.034 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.793 0.034 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.447 0.034 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.845 0.035 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.642 0.035 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.055 0.035 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.340 0.035 2 4
SiF4 Silicon tetrafluoride rSiF 1.554   1.589 0.035 1 2
PO- phosphorus monoxide anion rOP 1.540   1.575 0.035 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.539 0.037 1 2
C3O2 Carbon suboxide rC=O 1.146   1.183 0.037 2 4
MgOH magnesium hydroxide rMgO 1.767   1.804 0.037 1 2
NO+ nitric oxide cation rN=O 1.066   1.103 0.037 1 2
O2 Oxygen diatomic rO=O 1.208   1.245 0.038 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.759 0.038 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.548 0.038 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.930 0.038 1 2
P2 Phosphorus diatomic rP#P 1.893   1.932 0.039 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.668 0.039 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.400 0.039 1 2
SiH3F monofluorosilane rSiF 1.595   1.634 0.039 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.685 0.039 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.480 0.040 1 2
SO Sulfur monoxide rS=O 1.481   1.522 0.041 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.472 0.041 1 2
MgF Magnesium monofluoride rMgF 1.750   1.793 0.043 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.214 0.044 1 2
PN Phosphorus mononitride rP#N 1.491   1.535 0.044 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.444 0.044 2 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.869 0.044 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.589 0.044 1 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.699 0.045 1 2
As2 Arsenic diatomic rAs#As 2.103   2.147 0.045 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.635 0.045 1 2
SiF silicon monofluoride rSiF 1.604   1.650 0.045 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.545 0.045 1 2
PF phosphorus monofluoride rFP 1.593   1.640 0.047 1 2
AlN Aluminum nitride rN#Al 1.786   1.835 0.048 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.452 0.048 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.738 0.049 1 2
SSO Disulfur monoxide rS=O 1.456   1.507 0.051 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.296 0.054 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.480 0.056 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.643 0.058 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.702 0.061 1 3
O2+ diatomic oxygen cation rOO 1.116   1.186 0.070 1 2
SF Monosulfur monofluoride rSF 1.599   1.672 0.072 1 2
NaLi lithium sodium rLiNa 2.889   2.971 0.082 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.903 0.082 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.761 0.095 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.272 0.100 1 2
Li2 Lithium diatomic rLiLi 2.673   2.777 0.104 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.111 0.109 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.712 0.114 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.101 0.134 1 2
CaCl calcium monochloride rClCa 2.437   2.572 0.135 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.118 0.142 1 2
FO Oxygen monofluoride rFO 1.354   1.510 0.156 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.260 0.220 1 3
C3H3NO Oxazole rCH 1.075   1.390 0.315 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.418 0.331 1 2
454 molecules.