National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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.
© 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
C4H10O Methyl propyl ether rCC 1.530   1.093 -0.437 5 13
HeH+ Helium hydride cation rHHe 0.790   0.587 -0.203 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.350 -0.117 1 2
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
NH2F monofluoroamine rNF 1.433   1.392 -0.041 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.087 -0.039 3 7
C5H10 2-Pentene, (E)- rCC 1.576   1.539 -0.037 11 15
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.524 -0.036 3 5
C2H2O2 Ethanedial rCH 1.132   1.097 -0.035 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.406 -0.034 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.298 -0.031 1 4
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
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.686 -0.027 1 4
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
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
PN Phosphorus mononitride rP#N 1.491   1.467 -0.024 1 2
FO Oxygen monofluoride rFO 1.354   1.331 -0.024 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.297 -0.023 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.088 -0.023 3 4
CH3CH2CH2CH3 Butane rCH 1.117   1.094 -0.023 1 5
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
S2+ sulfur diatomic 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
HOCl hypochlorous acid rClO 1.697 ±0.001 1.676 -0.022 1 3
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
C5H6 Propellane rCC 1.596 ±0.005 1.576 -0.020 2 5
HCCl Chloromethylene rCH 1.119 ±0.036 1.099 -0.020 1 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.350 -0.020 1 2
HS+ sulfur monohydride cation rSH 1.374   1.355 -0.020 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.086 -0.019 1 7
C4H4N2 1,3-Diazine rC:N 1.350   1.331 -0.019 3 5
HOCl hypochlorous acid rOH 0.973 ±0.002 0.954 -0.019 1 2
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
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.585 -0.018 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.370 -0.018 1 4
HClO4 perchloric acid rOH 0.980   0.962 -0.018 3 6
C3H3NO Oxazole rCO 1.357 ±0.003 1.340 -0.018 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.328 -0.017 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.082 -0.017 1 6
C5H10 2-Pentene, (Z)- rCC 1.561   1.544 -0.017 1 5
SiO Silicon monoxide rSiO 1.510 ±0.000 1.494 -0.016 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
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.401 -0.014 1 2
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
C2H3Cl Ethene, chloro- rCH 1.090   1.077 -0.013 1 4
CH3CH2CHO Propanal rCH 1.115   1.103 -0.012 3 10
CH3CHO Acetaldehyde rCH 1.114   1.102 -0.012 1 4
HO2 Hydroperoxy radical rOO 1.331   1.319 -0.012 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.006 -0.012 2 6
NH4+ ammonium cation rHN 1.029 ±0.000 1.017 -0.012 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.304 -0.012 1 3
CH2NH Methanimine rCH 1.103   1.091 -0.012 1 3
CH3CH2CHO Propanal rCH 1.105   1.094 -0.011 2 8
C4H8O2 Ethyl acetate rCO 1.345   1.334 -0.011 2 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.191 -0.011 2 4
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
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.082 -0.010 2 7
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
CH2NN diazomethane rC=N 1.300   1.291 -0.009 1 2
CH3OCHO methyl formate rCO 1.334   1.326 -0.008 2 3
NO Nitric oxide rN=O 1.154 ±0.000 1.145 -0.008 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.083 -0.008 3 9
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
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.454 -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
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
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.083 -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 Phosphaethene 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
C3H3NO Oxazole rCO 1.370 ±0.002 1.362 -0.007 1 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.083 -0.007 1 4
C5H6 Propellane rCC 1.525 ±0.002 1.518 -0.007 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.337 -0.007 2 3
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
CH3CH2OH Ethanol rCH 1.098   1.091 -0.007 1 6
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.095 -0.007 1 6
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
SSO Disulfur monoxide rS=O 1.456   1.449 -0.007 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.083 -0.007 1 4
CH3COCl Acetyl Chloride rCCl 1.798   1.791 -0.007 1 4
H2O Water rOH 0.958 ±0.000 0.951 -0.007 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
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.085 -0.006 2 5
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
CH Methylidyne rCH 1.120   1.114 -0.006 1 2
CH3NO nitrosomethane rCH 1.094   1.089 -0.005 1 4
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
SO Sulfur monoxide rS=O 1.481   1.476 -0.005 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.083 -0.005 2 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.080 -0.005 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.324 -0.005 1 3
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.346 -0.005 1 4
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
CH2CO Ketene rCH 1.083   1.078 -0.004 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
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.092 -0.004 1 5
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
CH3ONO Methyl nitrite rN=O 1.182   1.178 -0.004 6 7
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.521 -0.004 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.111 -0.004 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.086 -0.004 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.096 -0.004 3 8
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.188 -0.004 2 4
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.096 -0.003 1 6
C10H8 Azulene rCH 1.084   1.081 -0.003 4 14
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.440 -0.003 1 2
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
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
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
C4H6 Cyclobutene rCH 1.094   1.091 -0.003 3 7
CH2CHF Ethene, fluoro- rCH 1.082   1.079 -0.003 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.091 -0.003 4 10
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.090 -0.003 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.089 -0.003 1 3
C4H8 cyclobutane rCH 1.093   1.091 -0.002 1 5
C6H5OH phenol rCH 1.082   1.080 -0.002 4 11
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.594 -0.002 1 3
C4H8O2 Ethyl acetate rC=O 1.203   1.201 -0.002 2 4
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
C10H8 Azulene rCH 1.080   1.078 -0.002 9 17
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
CH3NO nitrosomethane rCH 1.092   1.090 -0.002 1 5
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
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.081 -0.001 2 5
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
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.091 -0.001 4 11
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
C3H3NO Oxazole rCH 1.073 ±0.001 1.072 -0.001 5 8
C10H8 Azulene rCH 1.083   1.082 -0.001 5 15
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 4 7
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
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
C4H5NO 3-Methylisoxazole rCC 1.514   1.513 -0.001 1 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
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.180 0.000 1 3
C6H6 Fulvene rCH 1.078 ±0.005 1.078 0.000 3 9
SSO Disulfur monoxide rS=S 1.884   1.884 0.000 2 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.075 0.000 2 6
C6H5OH phenol rCO 1.364   1.364 0.000 1 7
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.089 0.000 9 10
C10H8 Azulene rC:C 1.414   1.415 0.000 7 9
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.407 0.000 2 3
C5H10 2-Pentene, (Z)- rCH 1.092   1.092 0.000 1 2
CH2NN diazomethane rCH 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
C4H10O Ethoxy ethane rCH 1.090   1.091 0.001 4 12
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
C2H3Cl Ethene, chloro- rCH 1.079   1.080 0.001 2 5
C4H8O2 1,3-Dioxane rCO 1.393   1.394 0.001 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.540 0.001 1 5
HS Mercapto radical rSH 1.341   1.342 0.001 1 2
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
C10H8 Azulene rCH 1.081   1.082 0.001 1 11
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.093 0.001 3 6
BF Boron monofluoride rBF 1.267 ±0.000 1.268 0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.001 1 2
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
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
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.088 0.002 1 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.078 0.002 1 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.086 0.002 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.466 0.002 1 2
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
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
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
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
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.092 0.003 4 10
P2H4 Diphosphine rPH 1.417   1.420 0.003 1 3
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
CH3OCl methyl hypochlorite rCH 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
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.092 0.004 4 6
NH2CONH2 Urea rNH 0.998   1.002 0.004 4 8
BeH beryllium monohydride rBeH 1.343   1.347 0.004 1 2
CH3CH2OH Ethanol rCH 1.088   1.093 0.005 1 5
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
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
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.061 0.005 6 7
AlS Aluminum sulfide rAlS 2.029   2.034 0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.084 0.006 3 8
N2O3 Dinitrogen trioxide rN=O 1.142   1.148 0.006 1 3
SiH3Cl chlorosilane rSiH 1.475   1.481 0.006 1 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.335 0.006 1 2
P2H4 Diphosphine 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
CH3CH2O Ethoxy radical rCH 1.088   1.094 0.006 2 7
C3H6O Propylene oxide rCC 1.513   1.519 0.006 2 6
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.770 0.006 1 3
C7H16 heptane rCC 1.534   1.540 0.006 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.091 0.006 1 5
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
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.260 0.007 1 2
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
CH3CH2O Ethoxy radical rCH 1.086   1.093 0.007 1 4
HS- mercapto anion rSH 1.343   1.351 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
C10H8 Azulene rC:C 1.405 ±0.001 1.412 0.008 2 9
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
CH3CH2OH Ethanol rCH 1.086   1.094 0.008 2 8
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
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.469 0.009 1 2
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
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 rSiH 1.504   1.514 0.010 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.392 0.010 1 4
C3H7SH 1-Propanethiol rCC 1.529   1.539 0.010 7 10
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.522 0.010 2 5
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.337 0.010 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.544 0.010 1 2
C10H8 Azulene rC:C 1.398   1.409 0.011 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.539 0.011 1 3
C2H2O2 Ethanedial rCC 1.526   1.537 0.011 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.999 0.011 1 2
SiH2F2 difluorosilane rSiH 1.462   1.473 0.011 1 4
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
SiH3F monofluorosilane rSiF 1.595   1.608 0.013 1 2
CH3CH2CHO Propanal rCC 1.509   1.522 0.013 2 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.780 0.013 1 4
C4H10O Ethoxy ethane rCC 1.517   1.530 0.013 2 4
CCl2 dichloromethylene rCCl 1.711   1.724 0.013 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.528 0.013 5 6
N(CH3)3 Trimethylamine rCH 1.088   1.101 0.013 2 5
C4H8O2 Ethyl acetate rCC 1.508   1.521 0.013 1 2
CH3CH2CHO Propanal rCC 1.523   1.536 0.013 1 2
BeF Beryllium monofluoride rBeF 1.361   1.374 0.013 1 2
C5H9N Pentanenitrile rCC 1.478   1.491 0.013 4 6
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
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.223 0.014 1 6
C10H8 Azulene rC:C 1.484   1.498 0.014 7 8
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.605 0.015 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.870 0.015 1 2
C4H4N2 Pyridazine rCH 1.064   1.079 0.015 1 5
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.525 0.015 2 3
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
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
PF2 Phosphorus difluoride rPF 1.579   1.597 0.018 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.738 0.018 2 5
C2H2 Acetylene rC#C 1.203   1.221 0.019 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.032 0.019 1 2
C2H Ethynyl radical rCH 1.047   1.066 0.019 1 3
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
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.674 0.019 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.782 0.020 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.496 0.021 1 2
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
HSSSH trisulfane rSS 2.054 ±0.000 2.075 0.021 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.674 0.022 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.695 0.022 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.769 0.022 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.669 0.022 1 2
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 monochloride rBeCl 1.797   1.821 0.023 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
CH2CHCH2CH3 1-Butene rCC 1.493   1.517 0.024 2 3
C10H8 naphthalene rC:C 1.410   1.435 0.025 2 3
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
HCCl Chloromethylene rCCl 1.696 ±0.003 1.722 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
C10H8 Azulene rC:C 1.377   1.405 0.028 5 7
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
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.090 0.031 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.627 0.031 1 2
C5H8O Cyclopentanone rCC 1.504   1.535 0.031 2 3
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
CFCl chlorofluoromethylene rCCl 1.714   1.748 0.034 1 3
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
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.108 0.041 1 2
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
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
LiNH2 lithium amide rLiN 1.736 ±0.003 1.797 0.061 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
SiC silicon monocarbide rCSi 1.722   1.788 0.066 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.528 0.080 5 6
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
C4H10O Methyl propyl ether rCH 1.099   1.401 0.302 1 2
479 molecules.