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 HF/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
F2 Fluorine diatomic rFF 1.412   1.343 -0.069 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.450 -0.066 4 5
CH3ONO Methyl nitrite rNO 1.398   1.335 -0.063 2 6
HNO3 Nitric acid rNO 1.406   1.345 -0.061 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.341 -0.061 1 4
F2O Difluorine monoxide rFO 1.405   1.350 -0.055 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.082 -0.048 2 7
C6H5OCH3 Anisole rCO 1.399   1.358 -0.041 1 7
C5H10 2-Pentene, (E)- rCC 1.576   1.539 -0.037 11 15
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.341 -0.036 5 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.524 -0.036 3 5
C2H2O2 Ethanedial rCH 1.132   1.096 -0.036 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.406 -0.034 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.950 -0.030 6 8
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.216 -0.030 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.083 -0.029 1 5
BeO beryllium oxide rBe=O 1.331   1.304 -0.027 1 2
C7H16 heptane rCH 1.121 ±0.007 1.094 -0.027 1 8
P2+ phosphorus dimer cation rPP 1.986   1.959 -0.027 1 2
LiOH lithium hydroxide rOH 0.969   0.942 -0.027 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.510 -0.026 1 5
C6H5OCH3 Anisole rCO 1.433   1.407 -0.026 7 8
SO+ sulfur monoxide cation rO=S 1.424   1.399 -0.025 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.193 -0.024 2 5
HF+ hydrogen fluoride cation rHF 1.014   0.991 -0.024 1 2
FO Oxygen monofluoride rFO 1.354   1.331 -0.024 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.094 -0.023 1 5
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.088 -0.023 3 4
O2 Oxygen diatomic rO=O 1.208   1.184 -0.023 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.618 -0.023 1 3
BH+ boron monohydride cation rHB 1.215   1.192 -0.022 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.803 -0.022 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.082 -0.022 1 7
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.328 -0.022 1 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.410 -0.022 4 6
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.093 -0.022 2 6
BN boron nitride rB=N 1.325   1.304 -0.021 1 2
O2+ diatomic oxygen cation rOO 1.116   1.096 -0.021 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.309 -0.020 1 7
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.350 -0.020 1 2
SH+ sulfur monohydride cation rHS 1.374   1.355 -0.020 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.051 -0.019 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.331 -0.019 3 5
N(CH3)3 Trimethylamine rCH 1.109   1.090 -0.019 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.087 -0.018 2 5
CH2O2 Dioxirane rCO 1.388 ±0.004 1.370 -0.018 1 4
HClO4 perchloric acid rHO 0.980   0.962 -0.018 3 6
CFCl3 Trichloromonofluoromethane rCF 1.345   1.328 -0.017 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.202 -0.017 1 4
C5H10 2-Pentene, (Z)- rCC 1.561   1.544 -0.017 1 5
HOCl hypochlorous acid rClO 1.691   1.675 -0.016 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.494 -0.015 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.383 -0.015 1 3
CH3ONO Methyl nitrite rCH 1.102   1.087 -0.015 1 4
C5H12O Butane, 1-methoxy- rCO 1.415   1.401 -0.014 3 4
C4H4N2 Succinonitrile rCC 1.561   1.547 -0.014 1 2
HO2 Hydroperoxy radical rOH 0.971   0.957 -0.014 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.500 -0.014 3 9
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.355 -0.013 1 2
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
CH2CHCl Ethene, chloro- rCH 1.090   1.077 -0.013 1 4
C4H10O Methyl propyl ether rCO 1.413   1.401 -0.012 1 9
CH3CH2CHO Propanal rCH 1.115   1.103 -0.012 3 10
HO2 Hydroperoxy radical rOO 1.331   1.319 -0.012 1 2
CH3CHO Acetaldehyde rCH 1.114   1.102 -0.012 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.006 -0.012 2 6
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.304 -0.012 1 3
CH2NH Methanimine rCH 1.103   1.091 -0.012 1 3
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.079 -0.011 1 3
CH3CH2CHO Propanal rCH 1.105   1.094 -0.011 2 8
N2O3 Dinitrogen trioxide rN=O 1.202   1.191 -0.011 2 4
C4H10O Methyl propyl ether rCH 1.107   1.096 -0.011 10 11
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.507 -0.011 3 7
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
D2 Deuterium diatomic rDD 0.742   0.731 -0.011 1 2
ClCN chlorocyanogen rC#N 1.161   1.150 -0.010 2 3
H2 Hydrogen diatomic rHH 0.741   0.731 -0.010 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.085 -0.010 5 8
HD Deuterium hydride rDH 0.741   0.731 -0.010 1 2
CH3OCHO methyl formate rCH 1.101   1.091 -0.010 3 8
B2H6 Diborane rBH 1.200   1.191 -0.009 1 5
C4H4N2 1,3-Diazine rCH 1.087   1.078 -0.009 1 7
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.402 -0.009 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.091 -0.009 5 11
CH2NN diazomethane rC=N 1.300   1.291 -0.009 1 2
CH3OCHO methyl formate rCO 1.334   1.326 -0.008 2 3
C6H8 1,3-Cyclohexadiene rCH 1.090   1.082 -0.008 1 7
NO Nitric oxide rN=O 1.154 ±0.000 1.145 -0.008 1 2
BO boron monoxide rB=O 1.205   1.196 -0.008 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.307 -0.008 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.179 -0.008 1 3
NH Imidogen rNH 1.036   1.028 -0.008 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.100 -0.008 1 5
DO Hydroxyl-d rDO 0.970   0.962 -0.008 1 2
C9H8 Indene rCC 1.415 ±0.170 1.407 -0.008 1 2
OH Hydroxyl radical rOH 0.970   0.962 -0.008 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.467 -0.008 3 4
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 3
Si2 Silicon diatomic rSiSi 2.246   2.238 -0.008 1 2
NO+ nitric oxide cation rN=O 1.066   1.058 -0.007 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.083 -0.007 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.090 -0.007 5 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.473 -0.007 1 2
C6H12 Cyclohexane rCH 1.101   1.094 -0.007 1 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.080 -0.007 11 12
CH3OCHO methyl formate rCO 1.437   1.430 -0.007 1 2
PO Phosphorus monoxide rP=O 1.476   1.469 -0.007 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.910 -0.007 1 2
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
CH3NC methyl isocyanide rCH 1.094   1.087 -0.007 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
CH3COCl Acetyl Chloride rCCl 1.798   1.791 -0.007 1 4
SSO Disulfur monoxide rS=O 1.456   1.450 -0.007 1 2
H2O Water rOH 0.958 ±0.000 0.951 -0.006 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.094 -0.006 3 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.910 -0.006 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.092 -0.006 3 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.089 -0.006 2 6
CH2CO Ketene rC=O 1.162   1.156 -0.006 2 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
CH3ONO Methyl nitrite rCO 1.437   1.431 -0.006 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.885 -0.006 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.094 -0.006 1 11
CCl2O Phosgene rC=O 1.177   1.171 -0.006 1 2
CH3ONO Methyl nitrite rCH 1.090   1.084 -0.006 1 3
HNCO Isocyanic acid rC=O 1.164   1.158 -0.006 3 4
C3H4N2 1H-Pyrazole rCH 1.082   1.076 -0.006 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.089 -0.006 1 4
C3H4N2 1H-Pyrazole rCH 1.083   1.077 -0.006 5 6
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.546 -0.005 9 12
C3H4N2 1H-Pyrazole rCH 1.080   1.075 -0.005 3 4
CH Methylidyne rCH 1.120   1.115 -0.005 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.083 -0.005 2 3
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.467 -0.005 6 8
CH3CHS Thioacetaldehyde rCH 1.098   1.093 -0.005 2 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.492 -0.005 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.581 -0.005 1 3
C3H4N2 1H-Imidazole rCN 1.364   1.360 -0.005 8 9
CH2CO Ketene rCH 1.083   1.078 -0.005 1 4
BF3 Borane, trifluoro- rBF 1.307   1.303 -0.004 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.084 -0.004 5 6
C4H10O Ethoxy ethane rCO 1.411   1.407 -0.004 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.509 -0.004 9 10
NF nitrogen fluoride rNF 1.317   1.313 -0.004 1 2
P2 Phosphorus diatomic rP#P 1.893   1.889 -0.004 1 2
C4H10O Ethoxy ethane rCH 1.100   1.096 -0.004 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.082 -0.004 3 7
CH3ONO Methyl nitrite rN=O 1.182   1.178 -0.004 6 7
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.111 -0.004 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.080 -0.004 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.086 -0.004 2 5
C3H4N2 1H-Imidazole rCH 1.079   1.075 -0.004 3 4
C3H4N2 1H-Imidazole rCN 1.382   1.379 -0.004 1 5
C4H10O Methyl propyl ether rCH 1.099   1.095 -0.004 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.188 -0.004 2 4
C4H10O Methyl propyl ether rCH 1.093   1.090 -0.003 5 6
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.440 -0.003 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 8
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.096 -0.003 2 6
OH- hydroxide anion rOH 0.964   0.961 -0.003 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.432 -0.003 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.419 -0.003 5 14
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
C4H6 Cyclobutene rCH 1.094   1.091 -0.003 3 7
CH2CHF Ethene, fluoro- rCH 1.082   1.079 -0.003 1 4
C4H10O Methyl propyl ether rCH 1.094   1.091 -0.003 13 14
C4H8 cyclobutane rCH 1.093   1.091 -0.002 1 5
C6H5OH phenol rCH 1.082   1.080 -0.002 4 11
PO2 Phosphorus dioxide rP=O 1.467   1.465 -0.002 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.093 -0.002 1 2
C6H5OH phenol rCH 1.084   1.082 -0.002 2 9
CH3CHS Thioacetaldehyde rCH 1.089   1.087 -0.002 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.126 -0.002 1 2
C4H6 Cyclobutene rCH 1.083   1.081 -0.002 1 5
ClFO3 Perchloryl fluoride rFCl 1.598   1.596 -0.002 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.088 -0.002 8 10
C6H6 Fulvene rCH 1.080 ±0.005 1.078 -0.002 5 11
CH3OCHO methyl formate rCH 1.086   1.085 -0.001 1 5
C3H4N2 1H-Imidazole rCH 1.078   1.076 -0.001 5 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.530 -0.001 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.085 -0.001 2 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.415 -0.001 1 5
C2H5N Aziridine rCH 1.083   1.082 -0.001 3 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.091 -0.001 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.081 -0.001 2 8
C4H8 cyclobutane rCH 1.091   1.090 -0.001 1 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.529 -0.001 1 3
C6H12 Cyclohexane rCH 1.093   1.092 -0.001 1 13
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.089 -0.001 9 11
C3H7SH 1-Propanethiol rCH 1.092   1.091 -0.001 5 7
C4H5NO 3-Methylisoxazole rCC 1.514   1.513 -0.001 1 8
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
C3H4N2 1H-Imidazole rCH 1.079   1.078 -0.001 7 8
CF Fluoromethylidyne rCF 1.276   1.276 -0.001 1 2
C2H5N Aziridine rCH 1.084   1.084 -0.000 3 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.062 -0.000 4 5
C6H6 Fulvene rCH 1.078 ±0.005 1.078 -0.000 3 9
AlH+ aluminum monohydride cation rHAl 1.602   1.601 -0.000 1 2
C6H5OH phenol rCO 1.364   1.364 -0.000 1 7
C4H10O Methyl propyl ether rCO 1.408   1.408 -0.000 9 10
SSO Disulfur monoxide rS=S 1.884   1.884 -0.000 2 3
C2H2 Acetylene rCH 1.063   1.063 -0.000 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.089 0.000 9 10
C5H10 2-Pentene, (Z)- rCH 1.092   1.092 0.000 1 2
CH2NN diazomethane rHC 1.075   1.076 0.001 1 4
C4H10O Ethoxy ethane rCH 1.092   1.093 0.001 4 10
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.167 0.001 2 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.647 0.001 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.093 0.001 3 9
C2H5F fluoroethane rCH 1.090 ±0.007 1.091 0.001 2 7
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.275 0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.001 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.268 0.001 1 2
C4H10O Ethoxy ethane rCH 1.090   1.091 0.001 4 12
CH2CHCl Ethene, chloro- rCH 1.079   1.080 0.001 2 5
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
SH Mercapto radical rSH 1.341   1.342 0.001 1 2
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
MgOH magnesium hydroxide rOH 0.940   0.941 0.001 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.930 0.001 1 2
DS Mercapto-d rSD 1.341   1.342 0.001 1 2
C4H10O Methyl propyl ether rCH 1.091   1.092 0.001 5 8
N3 azide radical rNN 1.181   1.182 0.001 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.356 0.001 3 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
SiHCl3 Trichlorosilane rSiH 1.464   1.466 0.002 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.100 0.002 3 5
CN- cyanide anion rC#N 1.177 ±0.004 1.179 0.002 1 2
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.307 0.002 2 4
C2H3 vinyl rCH 1.085   1.087 0.002 2 4
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.547 0.002 1 4
C4H4N2 1,3-Diazine rC:N 1.328   1.330 0.002 2 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.226 0.002 1 2
BeS beryllium sulfide rBe=S 1.742   1.744 0.002 1 2
BH Boron monohydride rBH 1.232   1.235 0.002 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.347 0.002 2 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.088 0.003 2 4
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.508 0.003 1 5
CH2NN diazomethane rN=N 1.139   1.142 0.003 2 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.083 0.003 2 6
S2 Sulfur diatomic rS=S 1.889   1.892 0.003 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.093 0.003 1 3
CS carbon monosulfide rC#S 1.535   1.538 0.003 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.352 0.003 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.082 0.003 3 9
C5H5N Pyridine rC:C 1.400   1.403 0.003 2 5
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
P2H4 H2PPH2 rPH 1.417   1.420 0.003 1 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.090 0.004 3 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.569 0.004 3 4
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
SF Monosulfur monofluoride rSF 1.599   1.603 0.004 1 2
PO- phosphorus monoxide anion rOP 1.540   1.544 0.004 1 2
NH2CONH2 Urea rNH 0.998   1.002 0.004 4 8
BeH beryllium monohydride rBeH 1.343   1.347 0.004 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.382 0.004 3 9
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.084 0.005 1 9
C6H5OH phenol rCH 1.076   1.081 0.005 3 10
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
C3H3NO Oxazole rCO 1.357   1.362 0.005 1 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.098 0.005 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.092 0.005 1 2
C3O2 Carbon suboxide rC=O 1.146   1.151 0.005 2 4
AlS Aluminum sulfide rAlS 2.029   2.034 0.005 1 2
SiH3Cl chlorosilane rSiH 1.475   1.480 0.005 1 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.148 0.006 1 3
P2H4 H2PPH2 rPH 1.414   1.420 0.006 1 4
C3H4O Cyclopropanone rCC 1.575   1.581 0.006 3 4
N2 Nitrogen diatomic rN#N 1.098   1.104 0.006 1 2
SiH3F monofluorosilane rSiH 1.476   1.482 0.006 1 3
C3H6O Propylene oxide rCC 1.513   1.519 0.006 2 6
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.770 0.006 1 3
C7H16 heptane rCC 1.534   1.540 0.006 1 2
H2CS Thioformaldehyde rC=S 1.611   1.617 0.006 1 2
C3H7N Cyclopropylamine rCH 1.080   1.086 0.006 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.091 0.007 3 9
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.420 0.007 1 2
C5H8 Cyclopentene rCC 1.518   1.525 0.007 2 4
SiF4 Silicon tetrafluoride rSiF 1.554   1.561 0.007 1 2
BH3 boron trihydride rBH 1.190   1.198 0.008 1 2
C6H5OH phenol rC:C 1.398   1.406 0.008 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.266 0.008 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.554 0.008 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.544 0.008 1 2
PH phosphorus monohydride rPH 1.422   1.430 0.008 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.559 0.008 3 6
C5H8 Cyclobutane, methylene- rCC 1.524   1.532 0.008 1 3
MgS magnesium sulfide rMgS 2.143   2.151 0.009 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.489 0.009 1 2
B2H6 Diborane rBH 1.320   1.329 0.009 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.586 0.009 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.540 0.009 1 2
CCl2O Phosgene rCCl 1.737   1.746 0.009 2 3
C4H10O Methyl propyl ether rCH 1.086   1.095 0.009 1 4
C4H6O Cyclobutanone rCC 1.556   1.566 0.010 3 5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.518 0.010 2 6
SiH+ silicon monohydride cation rHSi 1.504   1.514 0.010 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.392 0.010 1 4
C4H10O Methyl propyl ether rCC 1.530   1.540 0.010 5 13
C3H7SH 1-Propanethiol rCC 1.529   1.539 0.010 7 10
PF5 Phosphorus pentafluoride rPF 1.534   1.544 0.010 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.522 0.010 2 5
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.337 0.010 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.539 0.011 1 3
Cl2 Chlorine diatomic rClCl 1.988   1.999 0.011 1 2
C2H2O2 Ethanedial rCC 1.526   1.537 0.011 1 2
SiH Silylidyne rSiH 1.520   1.532 0.012 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.349 0.012 1 2
CN Cyano radical rC#N 1.172   1.184 0.012 1 2
MgO magnesium oxide rMgO 1.749   1.761 0.012 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.349 0.012 3 5
CH3CH2CHO Propanal rCC 1.509   1.522 0.013 2 3
C4H10O Ethoxy ethane rCC 1.517   1.530 0.013 2 4
CCl2 dichloromethylene rCCl 1.711   1.724 0.013 1 2
SiH3F monofluorosilane rSiF 1.595   1.608 0.013 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.101 0.013 2 5
BeF Beryllium monofluoride rBeF 1.361   1.374 0.013 1 2
C5H9N Pentanenitrile rCC 1.478   1.491 0.013 4 6
CH3CH2CHO Propanal rCC 1.523   1.536 0.013 1 2
C4H6O Cyclobutanone rCC 1.527   1.541 0.014 2 3
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.528 0.014 1 4
CHClCCl2 Trichloroethylene rCCl 1.712   1.726 0.014 2 6
PF+ phosphorus monofluoride cation rFP 1.500   1.514 0.014 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.804 0.014 1 3
C4H6 Cyclobutene rCC 1.517   1.531 0.014 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.605 0.015 1 2
C4H4N2 Pyridazine rCH 1.064   1.079 0.015 1 5
C4H10O Methyl propyl ether rCC 1.516   1.531 0.015 10 13
CH3COCl Acetyl Chloride rCC 1.506   1.521 0.015 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.442 0.016 1 2
BS boron sulfide rBS 1.609   1.625 0.016 1 2
AlH aluminum monohydride rAlH 1.648   1.664 0.016 1 2
C5H5N Pyridine rC:C 1.390   1.407 0.017 3 5
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.365 0.017 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.331 0.017 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.431 0.017 1 2
SiF silicon monofluoride rSiF 1.604   1.622 0.017 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.794 0.017 1 4
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.533 0.017 10 13
MgOH magnesium hydroxide rMgO 1.767   1.784 0.017 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.493 0.017 5 6
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.822 0.018 8 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.738 0.018 2 5
C2H2 Acetylene rC#C 1.203   1.221 0.019 1 2
C2H Ethynyl radical rCH 1.047   1.066 0.019 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.673 0.019 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.464 0.019 7 8
C3H6 Cyclopropane rCC 1.501   1.520 0.019 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.782 0.020 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.491 0.021 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.452 0.021 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.674 0.022 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.769 0.022 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.826 0.022 5 8
C2H5F fluoroethane rCC 1.505 ±0.007 1.527 0.022 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.529 0.022 1 2
PF phosphorus monofluoride rFP 1.593   1.615 0.022 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.376 0.023 5 10
BeCl beryllium chloride rBeCl 1.797   1.821 0.023 1 2
C5H8 Spiropentane rCC 1.470   1.494 0.024 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.494 0.024 1 5
ClCN chlorocyanogen rCCl 1.629   1.653 0.024 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.481 0.024 2 5
BCl boron monochloride rBCl 1.719 ±0.000 1.743 0.024 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.490 0.024 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.517 0.024 2 3
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.293 0.024 1 2
C10H8 naphthalene rC:C 1.410   1.435 0.025 2 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.495 0.025 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.425 0.025 2 3
C4H4N2 Succinonitrile rCC 1.465   1.490 0.025 1 3
MgH magnesium monohydride rMgH 1.730   1.756 0.026 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.085 0.027 12 13
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.490 0.027 2 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.903 0.028 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.462 0.030 8 10
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.627 0.031 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.521 0.031 8 14
PCl5 Phosphorus pentachloride rPCl 2.020   2.051 0.031 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.052 0.032 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.066 0.033 1 4
AlC Aluminum carbide rC=Al 1.955   1.989 0.034 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.084 0.034 1 2
MgCl magnesium monochloride rMgCl 2.199   2.234 0.035 1 2
C2 Carbon diatomic rC=C 1.243   1.278 0.035 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.159 0.035 1 5
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.167 0.036 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.534 0.037 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.441 0.037 1 4
SCl sulfur monochloride rSCl 1.975   2.013 0.038 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.522 0.038 4 11
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.105 0.043 1 2
CCl carbon monochloride rCCl 1.649   1.694 0.045 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.225 0.045 1 2
C3O2 Carbon suboxide rC=C 1.251   1.296 0.045 1 2
C2H Ethynyl radical rC#C 1.217   1.262 0.046 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.660 0.048 1 3
PCl phosphorus chloride rPCl 2.018   2.067 0.050 1 2
AlN Aluminum nitride rN#Al 1.786   1.839 0.052 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.980 0.054 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.673 0.063 1 2
LiOH lithium hydroxide rLiO 1.582   1.645 0.063 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.159 0.081 1 2
B2 Boron diatomic rBB 1.590   1.671 0.081 1 2
CP Carbon monophosphide rC#P 1.562   1.644 0.082 1 2
AlO Aluminum monoxide rAlO 1.618   1.703 0.085 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.106 0.085 1 2
PS phosphorus sulfide rP=S 1.900   1.986 0.086 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.452 0.091 1 2
LiO lithium oxide rLiO 1.688   1.793 0.104 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.676 0.113 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.294 0.254 1 3
Li2 Lithium diatomic rLiLi 2.673   2.967 0.294 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.401 0.314 1 2
C3H3NO Oxazole rCH 1.075   1.393 0.318 3 4
420 molecules.