National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 mPW1PW91/6-311G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiO lithium oxide rLiO 1.688   1.587 -0.101 1 2
Si2 Silicon diatomic rSiSi 2.246   2.152 -0.094 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.520 -0.056 11 15
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 1.727 -0.048 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.199 -0.047 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.085 -0.045 2 7
C6H5OCH3 Anisole rCO 1.399   1.356 -0.043 1 7
KF Potassium Fluoride rKF 2.171 ±0.000 2.129 -0.043 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.432 -0.040 6 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.496 -0.040 1 5
CH2O2 Dioxirane rOO 1.516 ±0.003 1.476 -0.040 4 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.344 -0.033 5 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.528 -0.033 1 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.488 -0.026 3 9
C6H5OCH3 Anisole rCO 1.433   1.407 -0.026 7 8
N2O3 Dinitrogen trioxide rN=O 1.217   1.191 -0.026 2 5
C2H2O2 Ethanedial rCH 1.132   1.107 -0.025 1 3
C4H5NO 3-Methylisoxazole rCC 1.514   1.488 -0.025 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.087 -0.025 1 5
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.481 -0.025 1 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.240 -0.025 1 2
F2 Fluorine diatomic rFF 1.412   1.387 -0.024 1 2
C7H16 heptane rCH 1.121 ±0.007 1.097 -0.024 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.508 -0.023 1 2
CH3ONO Methyl nitrite rNO 1.398   1.375 -0.023 2 6
C5H9N Pentanenitrile rCC 1.478   1.455 -0.023 4 6
C9H8 Indene rCC 1.415 ±0.170 1.392 -0.023 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.444 -0.023 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.490 -0.023 9 10
C4H4N2 Succinonitrile rCC 1.561   1.538 -0.023 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.528 -0.023 9 12
C3H8O2 1,3-Propanediol rOH 0.980   0.958 -0.022 6 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.093 -0.022 2 6
C3H8O2 Methane, dimethoxy- rCO 1.432   1.410 -0.022 4 6
FO Oxygen monofluoride rFO 1.354   1.333 -0.021 1 2
LiOH lithium hydroxide rOH 0.969   0.949 -0.021 1 3
HO2 Hydroperoxy radical rOO 1.331   1.310 -0.021 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.091 -0.020 3 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.348 -0.020 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.330 -0.020 3 5
CuH Copper monohydride rHCu 1.463   1.443 -0.019 1 2
O2+ diatomic oxygen cation rOO 1.116   1.098 -0.019 1 2
F2O Difluorine monoxide rFO 1.405   1.386 -0.019 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.949 -0.018 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.352 -0.018 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.427 -0.018 7 8
N(CH3)3 Trimethylamine rCH 1.109   1.092 -0.017 2 8
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.333 -0.017 1 4
CH3COCl Acetyl Chloride rCH 1.105   1.088 -0.017 2 5
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.087 -0.017 1 7
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.502 -0.016 3 7
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.459 -0.016 3 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.514 -0.016 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.313 -0.016 1 7
CH3NH2 methyl amine rCN 1.471 ±0.003 1.455 -0.016 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.399 -0.016 3 4
HNO3 Nitric acid rNO 1.406   1.391 -0.015 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.204 -0.015 1 4
C2H Ethynyl radical rC#C 1.217   1.202 -0.015 1 2
C3H6O Propylene oxide rCC 1.513   1.498 -0.015 2 6
O2 Oxygen diatomic rO=O 1.208   1.193 -0.014 1 2
C3H4O Cyclopropanone rCC 1.575   1.561 -0.014 3 4
C4H10O Methyl propyl ether rCO 1.413   1.399 -0.014 1 9
CFCl3 Trichloromonofluoromethane rCF 1.345   1.331 -0.014 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.331 -0.014 2 3
C5H8 Cyclopentene rCC 1.518   1.504 -0.014 2 4
C5H8 Ethenylcyclopropane rCH 1.099   1.085 -0.014 1 6
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.413 -0.013 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.963 -0.013 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.493 -0.013 1 2
BeO beryllium oxide rBe=O 1.331   1.318 -0.013 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.500 -0.012 2 5
NS+ nitrogen sulfide cation rNS 1.440   1.428 -0.012 1 2
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
C5H5N Pyridine rC:C 1.400   1.388 -0.012 2 5
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.399 -0.012 1 2
NF nitrogen fluoride rNF 1.317   1.305 -0.012 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.302 -0.012 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.142 -0.012 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.496 -0.012 2 6
CH3ONO Methyl nitrite rCH 1.102   1.091 -0.011 1 4
CaH Calcium monohydride rHCa 2.003 ±0.000 1.991 -0.011 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.387 -0.011 1 3
LiOH lithium hydroxide rLiO 1.582   1.570 -0.011 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.377 -0.011 1 4
CH2NN diazomethane rC=N 1.300   1.289 -0.011 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.176 -0.011 1 3
C4H4N2 Succinonitrile rCC 1.465   1.454 -0.011 1 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.132 -0.010 1 3
BN boron nitride rB=N 1.325   1.315 -0.010 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.422 -0.010 8 10
C7H16 heptane rCC 1.534   1.524 -0.010 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.338 -0.010 1 2
HClO4 perchloric acid rHO 0.980   0.970 -0.010 3 6
NO+ nitric oxide cation rN=O 1.066   1.056 -0.010 1 2
B2H6 Diborane rBH 1.200   1.190 -0.010 1 5
N2O3 Dinitrogen trioxide rN=O 1.202   1.192 -0.010 2 4
CN Cyano radical rC#N 1.172   1.162 -0.010 1 2
CH3ONO Methyl nitrite rCO 1.437   1.428 -0.009 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.917 -0.009 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.556 -0.009 3 4
OCSe Carbonyl selenide rC=O 1.159   1.150 -0.009 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.107 -0.009 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.515 -0.009 1 3
CH3OCHO methyl formate rCO 1.437   1.428 -0.009 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.521 -0.008 7 10
CH2CHCl Ethene, chloro- rCH 1.090   1.082 -0.008 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.489 -0.008 1 2
C4H10O Methyl propyl ether rCC 1.530   1.522 -0.008 5 13
CH2CHCH2CH3 1-Butene rCC 1.536   1.528 -0.008 1 2
SiC silicon monocarbide rC-Si 1.722   1.714 -0.008 1 2
C8H8 cubane rCH 1.097   1.089 -0.008 1 9
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.172 -0.008 1 3
CP Carbon monophosphide rC#P 1.562   1.554 -0.008 1 2
As2 Arsenic diatomic rAs#As 2.103   2.095 -0.008 1 2
ClCN chlorocyanogen rC#N 1.161   1.153 -0.008 2 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.348 -0.007 3 5
C4H10O Ethoxy ethane rCC 1.517   1.510 -0.007 2 4
C6H8 1,3-Cyclohexadiene rCH 1.100   1.093 -0.007 5 11
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.473 -0.007 1 2
PN Phosphorus mononitride rP#N 1.491   1.484 -0.007 1 2
P2 Phosphorus diatomic rP#P 1.893   1.886 -0.007 1 2
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
C6H6 Fulvene rCC 1.476 ±0.008 1.469 -0.007 5 6
SiN Silicon nitride rSiN 1.575   1.568 -0.007 1 2
CCl2O Phosgene rC=O 1.177   1.170 -0.007 1 2
CH3CH2OH Ethanol rCH 1.098   1.091 -0.007 1 6
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
C6H5OH phenol rCO 1.364   1.358 -0.006 1 7
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.410 -0.006 1 5
CH3CH2CHO Propanal rCC 1.509   1.503 -0.006 2 3
CH3CH2CHO Propanal rCC 1.523   1.517 -0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.218 -0.006 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.540 -0.006 1 2
CH2NN diazomethane rN=N 1.139   1.133 -0.006 2 3
C4H6O Cyclobutanone rCC 1.556   1.550 -0.006 3 5
C4H10O Methyl propyl ether rCH 1.107   1.101 -0.006 10 11
CH3NO3 Methyl nitrate rCH 1.095   1.089 -0.006 5 8
C4H6 Cyclobutene rCC 1.517   1.511 -0.006 1 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.310 -0.006 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.081 -0.006 11 12
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 3
CH2 Methylene rCH 1.085   1.079 -0.006 1 2
C6H5OH phenol rC:C 1.398   1.392 -0.006 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.177 -0.005 6 7
CH3CH(NH2)COOH Alanine rCC 1.544   1.539 -0.005 3 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.095 -0.005 3 6
HS+ sulfur monohydride cation rHS 1.374   1.369 -0.005 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.172 -0.005 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.461 -0.005 2 3
BO boron monoxide rB=O 1.205   1.199 -0.005 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.397 -0.005 1 4
N2 Nitrogen diatomic rN#N 1.098   1.093 -0.005 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.509 -0.005 1 4
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
C4H10O Ethoxy ethane rCO 1.411   1.406 -0.005 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.093 -0.005 3 7
C2H2 Acetylene rC#C 1.203   1.198 -0.005 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.085 -0.005 1 7
CH3ONO Methyl nitrite rCH 1.090   1.085 -0.005 1 3
CH2CO Ketene rC=O 1.162   1.158 -0.004 2 3
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 4
C5H8 Ethenylcyclopropane rCC 1.475   1.471 -0.004 1 2
CF Fluoromethylidyne rCF 1.276   1.272 -0.004 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.083 -0.004 1 7
CH3NC methyl isocyanide rCH 1.094   1.090 -0.004 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.093 -0.004 5 6
H2CS Thioformaldehyde rC=S 1.611   1.607 -0.004 1 2
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
C6H12 Cyclohexane rCH 1.101   1.098 -0.004 1 7
C3H4N2 1H-Pyrazole rCH 1.082   1.078 -0.004 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.125 -0.004 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.239 -0.004 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.467 -0.004 1 5
C3H4N2 1H-Pyrazole rCH 1.083   1.080 -0.003 5 6
CuF Copper monofluoride rCuF 1.745 ±0.000 1.742 -0.003 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.085 -0.003 2 3
CH3CH2SH ethanethiol rCH 1.095   1.092 -0.003 1 4
CH3OCHO methyl formate rCH 1.101   1.098 -0.003 3 8
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.087 -0.003 1 4
CH3CH2CHO Propanal rCH 1.115   1.112 -0.003 3 10
C4H10O Methyl propyl ether rCH 1.093   1.090 -0.003 5 6
BeS beryllium sulfide rBe=S 1.742   1.739 -0.003 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.561 -0.003 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 7
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.823 -0.002 1 2
CH2CO Ketene rCH 1.083   1.080 -0.002 1 4
HNCO Isocyanic acid rC=O 1.164   1.161 -0.002 3 4
CH3OCHO methyl formate rCO 1.334   1.332 -0.002 2 3
C6H6 Fulvene rCC 1.470 ±0.004 1.468 -0.002 1 3
CH3CHS Thioacetaldehyde rCH 1.098   1.096 -0.002 2 6
C3H4N2 1H-Pyrazole rCH 1.080   1.078 -0.002 3 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.674 -0.002 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.526 -0.002 1 3
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
C4H10O Methyl propyl ether rCC 1.516   1.514 -0.002 10 13
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.093 -0.002 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.088 -0.002 2 5
CH3CHO Acetaldehyde rCH 1.114   1.112 -0.002 1 4
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.335 -0.002 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.093 -0.002 1 4
C4H10O Methyl propyl ether rCO 1.408   1.406 -0.002 9 10
CH2O2 Dioxirane rCH 1.090 ±0.002 1.089 -0.001 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.266 -0.001 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.691 -0.001 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.087 -0.001 5 6
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.099 -0.001 1 11
C4H8 cyclobutane rCH 1.093   1.093 -0.001 1 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.462 -0.001 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.191 -0.001 2 4
C4H10O Propane, 2-methoxy- rCO 1.422   1.421 -0.001 5 14
As4 Arsenic tetramer rAsAs 2.435   2.434 -0.001 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.336 -0.001 3 5
C4H6 Cyclobutene rCH 1.094   1.094 -0.000 3 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.092 -0.000 1 3
CH3CH2SH ethanethiol rCH 1.092   1.092 -0.000 1 5
OCSe Carbonyl selenide rC=Se 1.709   1.709 -0.000 1 3
C5H5N Pyridine rC:C 1.390   1.390 -0.000 3 5
C4H10O Methyl propyl ether rCH 1.099   1.099 -0.000 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.077 -0.000 1 2
C3H6 Cyclopropane rCC 1.501   1.501 -0.000 1 2
H2O Water rOH 0.958 ±0.000 0.958 -0.000 1 2
CH3OCHO methyl formate rCH 1.086   1.086 0.000 1 5
C4H10O Ethoxy ethane rCH 1.092   1.092 0.000 4 10
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.099 0.000 2 6
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.086 0.000 3 8
C4H10O Methyl propyl ether rCH 1.094   1.094 0.000 13 14
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.471 0.001 1 2
CH3CH2SH ethanethiol rCH 1.090   1.091 0.001 2 7
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.943 0.001 1 2
C4H8 cyclobutane rCH 1.091   1.092 0.001 1 6
C2H5F fluoroethane rCC 1.505 ±0.007 1.506 0.001 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.713 0.001 2 6
CH3I methyl iodide rCH 1.084 ±0.003 1.085 0.001 1 3
CS carbon monosulfide rC#S 1.535   1.536 0.001 1 2
C4H10O Ethoxy ethane rCH 1.100   1.101 0.001 2 6
D2 Deuterium diatomic rDD 0.742   0.742 0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.091 0.001 9 11
C10H8 naphthalene rC:C 1.410   1.411 0.001 2 3
HD Deuterium hydride rDH 0.741   0.742 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.001 1 2
HO2 Hydroperoxy radical rOH 0.971   0.972 0.001 1 3
MgO magnesium oxide rMgO 1.749   1.750 0.001 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.093 0.001 3 9
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
C4H10O Methyl propyl ether rCH 1.091   1.092 0.001 5 8
C6H12 Cyclohexane rCH 1.093   1.094 0.001 1 13
C2H5N Aziridine rCH 1.083   1.084 0.001 3 5
C5H10 2-Pentene, (Z)- rCH 1.092   1.093 0.001 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.091 0.001 2 7
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.552 0.001 3 6
C4H10O Ethoxy ethane rCH 1.090   1.091 0.001 4 12
C4H4N2 1,3-Diazine rC:N 1.328   1.329 0.001 2 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.085 0.001 2 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.096 0.001 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.091 0.001 8 10
ClCN chlorocyanogen rCCl 1.629   1.631 0.002 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.609 0.002 1 2
C6H5OH phenol rCH 1.082   1.084 0.002 4 11
LiCl lithium chloride rLiCl 2.021 ±0.000 2.022 0.002 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.518 0.002 10 13
DO Hydroxyl-d rDO 0.970   0.971 0.002 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.919 0.002 1 2
C4H6 Cyclobutene rCH 1.083   1.085 0.002 1 5
OH Hydroxyl radical rOH 0.970   0.971 0.002 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.168 0.002 2 3
CHONH2 formamide rNH 1.001   1.003 0.002 3 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.091 0.002 9 10
C2H5N Aziridine rCH 1.084   1.086 0.002 3 6
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.445 0.002 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.466 0.002 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.088 0.002 2 7
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.065 0.002 4 5
PS phosphorus sulfide rP=S 1.900   1.902 0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.082 0.002 5 11
C3H7SH 1-Propanethiol rCH 1.092   1.094 0.002 5 7
HF Hydrogen fluoride rHF 0.917 ±0.000 0.919 0.002 1 2
NH Imidogen rNH 1.036   1.039 0.002 1 2
BS boron sulfide rBS 1.609   1.612 0.002 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.295 0.003 1 2
CH2NN diazomethane rHC 1.075   1.078 0.003 1 4
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
C6H5OH phenol rCH 1.084   1.087 0.003 2 9
C4H6O Cyclobutanone rCC 1.527   1.530 0.003 2 3
C3H4 cyclopropene rCH 1.088   1.091 0.003 1 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.085 0.003 1 3
C6H6 Fulvene rCH 1.078 ±0.005 1.081 0.003 3 9
SO+ sulfur monoxide cation rO=S 1.424   1.427 0.003 1 2
HOBr Hypobromous acid rOH 0.961   0.964 0.003 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.793 0.003 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.538 0.003 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.496 0.003 2 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.094 0.003 1 3
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.500 0.003 1 2
C3H3NO Oxazole rCO 1.357   1.361 0.003 1 5
CH2CHCl Ethene, chloro- rCH 1.079   1.083 0.004 2 5
BH3 boron trihydride rBH 1.190   1.194 0.004 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.093 0.004 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.808 0.004 8 9
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.112 0.004 1 5
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.477 0.004 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.086 0.004 2 8
CH3CH2OH Ethanol rCH 1.088   1.092 0.004 1 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.084 0.004 2 6
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.089 0.004 2 4
CHONH2 formamide rNH 1.001   1.005 0.004 3 5
SiH3Cl chlorosilane rSiH 1.475   1.479 0.004 1 3
P2H4 H2PPH2 rPH 1.417   1.421 0.004 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.514 0.005 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.495 0.005 8 14
BF3 Borane, trifluoro- rBF 1.307   1.312 0.005 1 2
SiH3F monofluorosilane rSiH 1.476   1.481 0.005 1 3
C3H4 cyclopropene rCH 1.072   1.077 0.005 2 4
CHClCCl2 Trichloroethylene rCCl 1.720   1.725 0.005 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.092 0.005 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.176 0.005 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.485 0.005 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
P2H4 H2PPH2 rPH 1.414   1.419 0.005 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.930 0.005 1 4
HSe Selenium monohydride rHSe 1.475 ±0.010 1.480 0.005 1 2
AlS Aluminum sulfide rAlS 2.029   2.034 0.005 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.725 0.006 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.463 0.006 2 5
CH3NHCH3 Dimethylamine rCH 1.098   1.104 0.006 3 5
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.770 0.006 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.940 0.006 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.936 0.006 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.602 0.007 1 2
C2 Carbon diatomic rC=C 1.243   1.249 0.007 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.093 0.007 3 5
MgS magnesium sulfide rMgS 2.143   2.149 0.007 1 2
CH Methylidyne rCH 1.120   1.127 0.007 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.334 0.007 1 2
C5H8 Spiropentane rCC 1.470   1.478 0.008 1 2
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.101 0.008 1 3
C4H4N2 1,3-Diazine rCH 1.079   1.087 0.008 3 9
CH3NHCH3 Dimethylamine rCH 1.084   1.092 0.008 3 9
CHBr3 bromoform rCBr 1.924 ±0.005 1.932 0.008 1 3
PO Phosphorus monoxide rP=O 1.476   1.484 0.008 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.883 0.008 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.475 0.008 1 2
NH2CONH2 Urea rNH 0.998   1.006 0.008 4 8
C6H5OH phenol rCH 1.076   1.084 0.008 3 10
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.356 0.008 1 2
CaCl calcium monochloride rClCa 2.437   2.445 0.009 1 2
PH phosphorus monohydride rPH 1.422   1.431 0.009 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.175 0.009 1 2
BeCl beryllium monochloride rBeCl 1.797   1.806 0.009 1 2
MgOH magnesium hydroxide rOH 0.940   0.949 0.009 1 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.089 0.010 1 9
AlN Aluminum nitride rN#Al 1.786   1.796 0.010 1 2
BeH beryllium monohydride rBeH 1.343   1.352 0.010 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.831 0.010 1 2
C3O2 Carbon suboxide rC=O 1.146   1.156 0.010 2 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.606 0.010 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.520 0.011 2 3
BeF Beryllium monofluoride rBeF 1.361   1.372 0.011 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.897 0.011 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.515 0.011 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.393 0.011 1 4
C3H7N Cyclopropylamine rCH 1.080   1.092 0.012 1 2
BH Boron monohydride rBH 1.232   1.244 0.012 1 2
HS Mercapto radical rSH 1.341   1.353 0.012 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.317 0.012 2 4
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.287 0.012 1 2
DS Mercapto-d rSD 1.341   1.353 0.012 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.287 0.012 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.589 0.012 1 5
OH- hydroxide anion rOH 0.964   0.976 0.012 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.789 0.012 1 4
CCl2O Phosgene rCCl 1.737   1.749 0.013 2 3
C4H10O Methyl propyl ether rCH 1.086   1.099 0.013 1 4
HOBr Hypobromous acid rBrO 1.834   1.847 0.013 2 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.680 0.013 1 2
CH3CH2OH Ethanol rCH 1.086   1.099 0.013 2 8
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.367 0.014 5 10
SiH Silylidyne rSiH 1.520   1.534 0.014 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.818 0.014 5 8
AlC Aluminum carbide rC=Al 1.955   1.969 0.014 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.150 0.014 1 2
SSO Disulfur monoxide rS=O 1.456   1.470 0.014 1 2
AlO Aluminum monoxide rAlO 1.618   1.632 0.014 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.065 0.015 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.525 0.015 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.429 0.015 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.499 0.015 4 11
H2Se Hydrogen selenide rHSe 1.460   1.475 0.015 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.667 0.015 1 2
CCl2 dichloromethylene rCCl 1.711   1.727 0.016 1 2
GeH germylidene rHGe 1.588   1.604 0.016 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.067 0.016 1 2
PO- phosphorus monoxide anion rOP 1.540   1.556 0.016 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.049 0.016 1 4
SiHCl3 Trichlorosilane rSiCl 2.020   2.036 0.016 1 3
AlH aluminum monohydride rAlH 1.648   1.664 0.017 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.429 0.017 1 2
S2 Sulfur diatomic rS=S 1.889   1.906 0.017 1 2
SSO Disulfur monoxide rS=S 1.884   1.902 0.017 2 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.431 0.017 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.780 0.018 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.106 0.018 2 5
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.792 0.018 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.817 0.019 1 4
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.521 0.019 1 2
CCl carbon monochloride rCCl 1.649   1.668 0.019 1 2
Br2 Bromine diatomic rBrBr 2.281   2.300 0.019 1 2
C2H Ethynyl radical rCH 1.047   1.065 0.019 1 3
SO Sulfur monoxide rS=O 1.481   1.500 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
HOCl hypochlorous acid rClO 1.691   1.710 0.020 1 3
C4H4N2 Pyridazine rCH 1.064   1.084 0.020 1 5
MgH magnesium monohydride rMgH 1.730   1.749 0.020 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.527 0.020 1 2
C3O2 Carbon suboxide rC=C 1.251   1.271 0.020 1 2
SiH3F monofluorosilane rSiF 1.595   1.615 0.020 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.382 0.021 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.575 0.021 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.951 0.021 2 3
PF phosphorus monofluoride rFP 1.593   1.615 0.022 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.084 0.022 1 2
SiF silicon monofluoride rSiF 1.604   1.628 0.023 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.635 0.023 1 3
PCl phosphorus chloride rPCl 2.018   2.041 0.023 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.769 0.023 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.798 0.024 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.834 0.024 1 3
SF Monosulfur monofluoride rSF 1.599   1.624 0.024 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.455 0.024 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.634 0.025 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.560 0.026 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.156 0.026 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.526 0.026 1 2
B2 Boron diatomic rBB 1.590   1.616 0.026 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.692 0.027 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.918 0.027 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.496 0.027 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.047 0.027 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.617 0.027 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.163 0.027 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.774 0.027 1 3
MgOH magnesium hydroxide rMgO 1.767   1.794 0.027 1 2
BrO Bromine monoxide rOBr 1.718   1.745 0.028 1 2
MgF Magnesium monofluoride rMgF 1.750   1.778 0.028 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.683 0.029 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.193 0.029 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.765 0.029 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.789 0.030 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.626 0.030 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.430 0.030 2 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.677 0.031 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.090 0.032 12 13
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.660 0.032 1 2
I2 Iodine diatomic rII 2.665   2.698 0.032 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.562 0.032 1 2
MgCl magnesium monochloride rMgCl 2.199   2.232 0.032 1 2
SCl sulfur monochloride rSCl 1.975   2.008 0.033 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.580 0.035 1 4
Cl2 Chlorine diatomic rClCl 1.988   2.024 0.036 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.358 0.037 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.624 0.038 1 3
PCl5 Phosphorus pentachloride rPCl 2.124   2.163 0.039 1 5
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.443 0.039 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.680 0.039 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.580 0.041 1 5
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.754 0.041 1 4
BrF3 Bromine trifluoride rFBr 1.721   1.764 0.043 1 2
NaLi lithium sodium rLiNa 2.889   2.934 0.045 1 2
IF Iodine monofluoride rFI 1.910   1.955 0.045 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.747 0.058 1 2
Li2 Lithium diatomic rLiLi 2.673   2.737 0.064 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.670 0.067 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.678 0.080 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.269 0.229 1 3
C3H3NO Oxazole rCH 1.075   1.383 0.308 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.399 0.312 1 2
486 molecules.