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 B1B95/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
B2 Boron diatomic rBB 1.590   1.469 -0.121 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.629 -0.095 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.665 -0.080 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.520 -0.056 11 15
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.998 -0.053 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.510 -0.050 3 5
CuH Copper monohydride rHCu 1.463   1.414 -0.048 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.205 -0.041 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.495 -0.041 1 5
C6H5OCH3 Anisole rCO 1.399   1.359 -0.040 1 7
As4 Arsenic tetramer rAsAs 2.435   2.398 -0.037 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.436 -0.036 6 8
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.496 -0.034 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.344 -0.033 5 7
CH2O2 Dioxirane rOO 1.516 ±0.003 1.483 -0.032 4 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.529 -0.032 1 5
NaF sodium fluoride rNaF 1.926 ±0.000 1.897 -0.028 1 2
As2 Arsenic diatomic rAs#As 2.103   2.074 -0.028 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.486 -0.028 3 9
ScH Scandium monohydride rHSc 1.775 ±0.000 1.751 -0.025 1 2
C2H2O2 Ethanedial rCH 1.132   1.107 -0.025 1 3
C6H5OCH3 Anisole rCO 1.433   1.409 -0.024 7 8
C4H5NO 3-Methylisoxazole rCC 1.514   1.490 -0.024 1 8
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.489 -0.024 9 10
C7H16 heptane rCH 1.121 ±0.007 1.098 -0.023 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.482 -0.023 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.089 -0.023 1 5
C9H8 Indene rCC 1.415 ±0.170 1.392 -0.023 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.529 -0.022 9 12
F2 Fluorine diatomic rFF 1.412   1.390 -0.022 1 2
C4H4N2 Succinonitrile rCC 1.561   1.540 -0.021 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.097 -0.020 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.511 -0.020 1 2
C5H9N Pentanenitrile rCC 1.478   1.458 -0.020 4 6
CH3ONO Methyl nitrite rNO 1.398   1.378 -0.020 2 6
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.092 -0.019 3 4
C3H8O2 1,3-Propanediol rOH 0.980   0.961 -0.019 6 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.512 -0.018 1 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.352 -0.018 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.500 -0.018 3 7
LiOH lithium hydroxide rOH 0.969   0.951 -0.018 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.350 -0.018 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.456 -0.017 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.200 -0.017 2 5
C4H4N2 1,3-Diazine rC:N 1.350   1.333 -0.017 3 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.455 -0.016 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.088 -0.016 1 7
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.481 -0.016 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.089 -0.016 2 5
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.429 -0.016 7 8
C3H4O Cyclopropanone rCC 1.575   1.559 -0.016 3 4
N(CH3)3 Trimethylamine rCH 1.109   1.093 -0.016 2 8
HNO3 Nitric acid rNO 1.406   1.390 -0.016 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.249 -0.016 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.460 -0.015 1 2
C5H8 Cyclopentene rCC 1.518   1.503 -0.015 2 4
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.335 -0.015 1 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.384 -0.014 1 3
C5H12O Butane, 1-methoxy- rCO 1.415   1.401 -0.014 3 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.412 -0.014 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.461 -0.014 3 4
FO Oxygen monofluoride rFO 1.354   1.340 -0.014 1 2
C3H6O Propylene oxide rCC 1.513   1.499 -0.014 2 6
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.316 -0.013 1 7
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.489 -0.013 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.680 -0.012 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.370 -0.012 1 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.333 -0.012 1 2
C4H10O Methyl propyl ether rCO 1.413   1.401 -0.012 1 9
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.500 -0.012 2 5
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
HO2 Hydroperoxy radical rOO 1.331   1.319 -0.012 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.697 -0.012 1 3
CH3COCl Acetyl Chloride rCC 1.506   1.495 -0.011 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.334 -0.011 2 3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.497 -0.011 2 6
C5H8 Cyclobutane, methylene- rCC 1.524   1.513 -0.011 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.554 -0.011 3 4
C5H5N Pyridine rC:C 1.400   1.389 -0.011 2 5
CH2NN diazomethane rC=N 1.300   1.289 -0.011 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.931 -0.011 1 2
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
F2O Difluorine monoxide rFO 1.405   1.394 -0.011 1 2
C7H16 heptane rCC 1.534   1.524 -0.010 1 2
CH3ONO Methyl nitrite rCH 1.102   1.092 -0.010 1 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.401 -0.010 1 2
P2+ phosphorus dimer cation rPP 1.986   1.977 -0.009 1 2
CH3ONO Methyl nitrite rCO 1.437   1.428 -0.009 1 2
C4H6 Cyclobutene rCC 1.517   1.508 -0.009 1 3
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.305 -0.009 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.555 -0.009 1 2
BH+ boron monohydride cation rHB 1.215   1.206 -0.009 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.538 -0.008 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.211 -0.008 1 4
C4H6O Cyclobutanone rCC 1.556   1.548 -0.008 3 5
C2H Ethynyl radical rC#C 1.217   1.209 -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
NO3 Nitrogen trioxide rNO 1.238   1.230 -0.008 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.424 -0.008 8 10
C8H8 cubane rCH 1.097   1.089 -0.008 1 9
CH2CHCl Ethene, chloro- rCH 1.090   1.083 -0.007 1 4
MgO magnesium oxide rMgO 1.749   1.742 -0.007 1 2
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.522 -0.007 7 10
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.285 -0.007 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.433 -0.007 1 2
C4H4N2 Succinonitrile rCC 1.465   1.458 -0.007 1 3
C6H8 1,3-Cyclohexadiene rCH 1.100   1.093 -0.007 5 11
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
SH+ sulfur monohydride cation rHS 1.374   1.368 -0.007 1 2
CH3OCHO methyl formate rCO 1.437   1.430 -0.007 1 2
CH3CH2CHO Propanal rCC 1.509   1.503 -0.006 2 3
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
CH3CH2CH2CH3 Butane rCC 1.531   1.525 -0.006 1 2
CH3CH2OH Ethanol rCH 1.098   1.092 -0.006 1 6
CH3CH2CHO Propanal rCC 1.523   1.517 -0.006 1 2
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.538 -0.006 3 4
C3H4N2 1H-Imidazole rCN 1.377   1.372 -0.006 3 9
C4H10O Ethoxy ethane rCC 1.517   1.511 -0.006 2 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.081 -0.006 11 12
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.410 -0.006 1 5
CH2O2 Dioxirane rCO 1.388 ±0.004 1.382 -0.006 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.475 -0.005 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.461 -0.005 2 3
H2Se Hydrogen selenide rHSe 1.460   1.455 -0.005 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.443 -0.005 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.397 -0.005 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.095 -0.005 3 6
C4H10O Methyl propyl ether rCH 1.107   1.102 -0.005 10 11
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.671 -0.005 1 2
C6H5OH phenol rCO 1.364   1.359 -0.005 1 7
C3H4N2 1H-Imidazole rCN 1.364   1.360 -0.005 8 9
CH3NO3 Methyl nitrate rCH 1.095   1.090 -0.005 5 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.524 -0.004 1 3
C6H8 1,3-Cyclohexadiene rCH 1.090   1.086 -0.004 1 7
C6H5OH phenol rC:C 1.398   1.394 -0.004 1 2
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
BeO beryllium oxide rBe=O 1.331   1.327 -0.004 1 2
NF nitrogen fluoride rNF 1.317   1.313 -0.004 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.264 -0.004 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.510 -0.004 1 4
C4H4N2 1,3-Diazine rCH 1.087   1.083 -0.004 1 7
HBr hydrogen bromide rHBr 1.414 ±0.000 1.411 -0.004 1 2
C4H10O Ethoxy ethane rCO 1.411   1.407 -0.004 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.431 -0.004 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 4
N3 azide radical rNN 1.181   1.178 -0.004 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 7
C6H12 Cyclohexane rCH 1.101   1.098 -0.003 1 7
C3H4N2 1H-Pyrazole rCH 1.082   1.079 -0.003 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.467 -0.003 1 5
SiN Silicon nitride rSiN 1.575   1.572 -0.003 1 2
HClO4 perchloric acid rHO 0.980   0.977 -0.003 3 6
CH3CCH propyne rCH 1.096   1.093 -0.003 1 5
CH3ONO Methyl nitrite rCH 1.090   1.087 -0.003 1 3
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.085 -0.003 2 3
C3H4N2 1H-Pyrazole rCH 1.083   1.080 -0.003 5 6
CH3CH2CHO Propanal rCH 1.115   1.112 -0.003 3 10
CH3CH2SH ethanethiol rCH 1.095   1.092 -0.003 1 4
CH3NC methyl isocyanide rCH 1.094   1.091 -0.003 1 4
CH2CO Ketene rCH 1.083   1.080 -0.002 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.084 -0.002 3 7
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.164 -0.002 1 2
O2+ diatomic oxygen cation rOO 1.116   1.114 -0.002 1 2
CP Carbon monophosphide rC#P 1.562   1.560 -0.002 1 2
H2CS Thioformaldehyde rC=S 1.611   1.609 -0.002 1 2
O2 Oxygen diatomic rO=O 1.208   1.205 -0.002 1 2
CH3OCHO methyl formate rCH 1.101   1.099 -0.002 3 8
C3H4N2 1H-Pyrazole rCH 1.080   1.078 -0.002 3 4
P2 Phosphorus diatomic rP#P 1.893   1.891 -0.002 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.314 -0.002 1 3
PN Phosphorus mononitride rP#N 1.491   1.489 -0.002 1 2
C4H10O Methyl propyl ether rCH 1.093   1.091 -0.002 5 6
CH3COCl Acetyl Chloride rC=O 1.187   1.185 -0.002 1 3
C3H6 Cyclopropane rCC 1.501   1.499 -0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.096 -0.002 2 6
CH3CHO Acetaldehyde rCH 1.114   1.112 -0.002 1 4
N2O3 Dinitrogen trioxide rN=O 1.202   1.200 -0.002 2 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.550 -0.001 3 6
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.076 -0.001 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.013 -0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.089 -0.001 2 5
BN boron nitride rB=N 1.325   1.324 -0.001 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.077 -0.001 3 4
LiCl- lithium chloride anion rLiCl 2.180   2.179 -0.001 1 2
C4H10O Methyl propyl ether rCC 1.516   1.515 -0.001 10 13
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.094 -0.001 2 6
NO Nitric oxide rN=O 1.154 ±0.000 1.153 -0.001 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.170 -0.000 1 2
C4H8 cyclobutane rCH 1.093   1.093 -0.000 1 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.100 -0.000 1 11
CN Cyano radical rC#N 1.172   1.172 -0.000 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.422 -0.000 5 14
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.463 0.000 2 3
CH3CH2SH ethanethiol rCH 1.092   1.092 0.000 1 5
C4H10O Ethoxy ethane rCH 1.092   1.092 0.000 4 10
C4H10O Methyl propyl ether rCO 1.408   1.408 0.000 9 10
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.090 0.000 1 4
C4H6 Cyclobutene rCH 1.094   1.094 0.000 3 7
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.470 0.000 1 2
D2 Deuterium diatomic rDD 0.742   0.742 0.000 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.000 1 2
HD Deuterium hydride rDH 0.741   0.742 0.000 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.089 0.001 5 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
MgF Magnesium monofluoride rMgF 1.750   1.751 0.001 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.713 0.001 2 6
C4H6O Cyclobutanone rCC 1.527   1.528 0.001 2 3
ClCN chlorocyanogen rC#N 1.161   1.161 0.001 2 3
C4H10O Methyl propyl ether rCH 1.094   1.095 0.001 13 14
CH2O2 Dioxirane rCH 1.090 ±0.002 1.091 0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.084 0.001 1 4
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.338 0.001 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 8
C3H4O Methylketene rCH 1.083   1.084 0.001 2 5
C4H8 cyclobutane rCH 1.091   1.092 0.001 1 6
OCSe Carbonyl selenide rC=O 1.159   1.160 0.001 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.080 0.001 7 8
C4H10O Methyl propyl ether rCH 1.099   1.100 0.001 1 2
CH3OCHO methyl formate rCO 1.334   1.335 0.001 2 3
C4H10O Methyl propyl ether rCH 1.091   1.092 0.001 5 8
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.116 0.001 1 2
C6H12 Cyclohexane rCH 1.093   1.095 0.001 1 13
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.093 0.001 3 9
CH3OCHO methyl formate rCH 1.086   1.087 0.001 1 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.826 0.001 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
CH3CH2SH ethanethiol rCH 1.090   1.092 0.002 2 7
C2H2 Acetylene rC#C 1.203   1.204 0.002 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.094 0.002 1 2
C5H5N Pyridine rC:C 1.390   1.392 0.002 3 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.086 0.002 2 6
N2O3 Dinitrogen trioxide rN=O 1.142   1.144 0.002 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.339 0.002 3 5
C4H10O Ethoxy ethane rCH 1.090   1.092 0.002 4 12
C10H8 naphthalene rC:C 1.410   1.412 0.002 2 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
CHBr3 bromoform rCBr 1.924 ±0.005 1.926 0.002 1 3
C6H5OH phenol rCH 1.082   1.084 0.002 4 11
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.792 0.002 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.518 0.002 10 13
C4H6 Cyclobutene rCH 1.083   1.085 0.002 1 5
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.927 0.002 1 4
C2H2 Acetylene rCH 1.063   1.065 0.002 1 3
C3H4N2 1H-Imidazole rCH 1.078   1.080 0.002 5 6
P2H4 H2PPH2 rPH 1.417   1.419 0.002 1 3
C4H10O Ethoxy ethane rCH 1.100   1.102 0.002 2 6
C2H5N Aziridine rCH 1.083   1.085 0.002 3 5
C3H3NO Oxazole rCO 1.357   1.360 0.002 1 5
CH2NN diazomethane rN=N 1.139   1.142 0.003 2 3
C2H5N Aziridine rCH 1.084   1.087 0.003 3 6
C3H7SH 1-Propanethiol rCH 1.090   1.093 0.003 8 10
CCl2O Phosgene rC=O 1.177   1.179 0.003 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.095 0.003 5 7
CH2CHF Ethene, fluoro- rCH 1.082   1.085 0.003 1 4
CH2NN diazomethane rHC 1.075   1.078 0.003 1 4
BO boron monoxide rB=O 1.205   1.207 0.003 1 2
C6H5OH phenol rCH 1.084   1.087 0.003 2 9
C2H5F fluoroethane rCC 1.505 ±0.007 1.508 0.003 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.098 0.003 1 2
BH3 boron trihydride rBH 1.190   1.193 0.003 1 2
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
HCl+ hydrogen chloride cation rHCl 1.315   1.318 0.003 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.599 0.003 1 2
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.040 0.003 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.094 0.003 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.938 0.004 1 2
H2O Water rOH 0.958 ±0.000 0.961 0.004 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.090 0.004 2 7
CH2CHCl Ethene, chloro- rCH 1.079   1.083 0.004 2 5
C4H4N2 1,3-Diazine rC:N 1.328   1.332 0.004 2 6
SiH4 Silane rSiH 1.480 ±0.000 1.484 0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.497 0.004 2 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.004 1 3
P2H4 H2PPH2 rPH 1.414   1.418 0.004 1 4
C3H4 cyclopropene rCH 1.088   1.092 0.004 1 6
ClCN chlorocyanogen rCCl 1.629   1.633 0.004 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.921 0.004 1 2
CH3CH2OH Ethanol rCH 1.088   1.092 0.004 1 5
HO2 Hydroperoxy radical rOH 0.971   0.975 0.004 1 3
CHONH2 formamide rNH 1.001   1.005 0.004 3 6
BeS beryllium sulfide rBe=S 1.742   1.746 0.004 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.469 0.005 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.725 0.005 2 5
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.113 0.005 1 5
SiH3Cl chlorosilane rSiH 1.475   1.480 0.005 1 3
CH3ONO Methyl nitrite rN=O 1.182   1.187 0.005 6 7
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.085 0.005 2 6
N2 Nitrogen diatomic rN#N 1.098   1.103 0.005 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.495 0.005 8 14
CH3CHS Thioacetaldehyde rCH 1.089   1.094 0.005 1 4
CF Fluoromethylidyne rCF 1.276   1.281 0.005 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.087 0.005 2 8
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.741 0.005 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.182 0.005 1 2
C3H4 cyclopropene rCH 1.072   1.077 0.005 2 4
C4H6 Methylenecyclopropane rCC 1.457   1.462 0.005 2 5
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.280 0.005 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.280 0.005 1 2
CH2CO Ketene rC=O 1.162   1.167 0.005 2 3
PS phosphorus sulfide rP=S 1.900   1.906 0.006 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
LiOH lithium hydroxide rLiO 1.582   1.587 0.006 1 2
CS carbon monosulfide rC#S 1.535   1.541 0.006 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.332 0.006 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.893 0.006 1 2
SiH3F monofluorosilane rSiH 1.476   1.482 0.006 1 3
DS Mercapto-d rSD 1.341   1.347 0.007 1 2
DO Hydroxyl-d rDO 0.970   0.976 0.007 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.105 0.007 3 5
BF Boron monofluoride rBF 1.267 ±0.000 1.273 0.007 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.770 0.007 1 3
OH Hydroxyl radical rOH 0.970   0.976 0.007 1 2
CHONH2 formamide rNH 1.001   1.008 0.007 3 5
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.199 0.007 2 4
HNCO Isocyanic acid rC=O 1.164   1.171 0.007 3 4
C5H8 Spiropentane rCC 1.470   1.477 0.007 1 2
SH Mercapto radical rSH 1.341   1.348 0.007 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.135 0.007 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.077 0.007 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.782 0.007 1 2
HOBr Hypobromous acid rBrO 1.834   1.841 0.007 2 3
C3H4O Methylketene rCH 1.083   1.091 0.008 3 6
BS boron sulfide rBS 1.609   1.617 0.008 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.094 0.008 3 5
Br2 Bromine diatomic rBrBr 2.281   2.289 0.008 1 2
BF3 Borane, trifluoro- rBF 1.307   1.315 0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.092 0.008 3 9
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
C4H4N2 1,3-Diazine rCH 1.079   1.087 0.008 3 9
BeH beryllium monohydride rBeH 1.343   1.351 0.008 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.101 0.008 1 3
HOBr Hypobromous acid rOH 0.961   0.970 0.009 1 2
MgS magnesium sulfide rMgS 2.143   2.151 0.009 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.506 0.009 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.543 0.009 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.616 0.009 1 2
C6H5OH phenol rCH 1.076   1.085 0.009 3 10
NH Imidogen rNH 1.036   1.045 0.009 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.519 0.009 1 2
PH phosphorus monohydride rPH 1.422   1.431 0.009 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.357 0.009 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.938 0.009 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.433 0.009 1 2
BeF Beryllium monofluoride rBeF 1.361   1.370 0.009 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.176 0.010 2 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.656 0.010 1 2
CCl2O Phosgene rCCl 1.737   1.746 0.010 2 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.089 0.010 1 9
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
PF5 Phosphorus pentafluoride rFP 1.577   1.587 0.010 1 5
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.784 0.010 1 3
AlS Aluminum sulfide rAlS 2.029   2.040 0.011 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.821 0.011 1 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.454 0.011 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.665 0.011 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.520 0.011 2 3
MgH+ magnesium monohydride cation rHMg 1.652   1.663 0.011 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.770 0.011 1 2
C2 Carbon diatomic rC=C 1.243   1.254 0.011 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.810 0.012 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.062 0.012 1 2
C3H7N Cyclopropylamine rCH 1.080   1.092 0.012 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.930 0.012 1 2
NaLi lithium sodium rLiNa 2.889   2.901 0.012 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.270 0.012 1 2
LiO lithium oxide rLiO 1.688   1.701 0.013 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.790 0.013 1 4
AlN Aluminum nitride rN#Al 1.786   1.799 0.013 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.652 0.013 1 2
AlC Aluminum carbide rC=Al 1.955   1.968 0.013 1 2
PO Phosphorus monoxide rP=O 1.476   1.489 0.013 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.518 0.014 1 2
CH Methylidyne rCH 1.120   1.134 0.014 1 2
HOCl hypochlorous acid rClO 1.691   1.705 0.014 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.521 0.014 1 2
BeCl beryllium chloride rBeCl 1.797   1.811 0.014 1 2
C4H10O Methyl propyl ether rCH 1.086   1.100 0.014 1 4
CH3CH2OH Ethanol rCH 1.086   1.100 0.014 2 8
SiH3F monofluorosilane rSiF 1.595   1.609 0.015 1 2
MgOH magnesium hydroxide rOH 0.940   0.955 0.015 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.320 0.015 2 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.369 0.016 5 10
C5H10 2-Pentene, (E)- rCC 1.484   1.500 0.016 4 11
AlO Aluminum monoxide rAlO 1.618   1.634 0.016 1 2
SiH Silylidyne rSiH 1.520   1.536 0.016 1 2
SF Monosulfur monofluoride rSF 1.599   1.615 0.016 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.049 0.016 1 4
BH Boron monohydride rBH 1.232   1.248 0.016 1 2
SSO Disulfur monoxide rS=S 1.884   1.900 0.016 2 3
GeF Germanium monofluoride rF-Ge 1.745   1.762 0.016 1 2
SiF silicon monofluoride rSiF 1.604   1.621 0.017 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.483 0.017 1 2
PCl phosphorus chloride rPCl 2.018   2.035 0.017 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.737 0.017 1 2
S2 Sulfur diatomic rS=S 1.889   1.907 0.017 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.038 0.018 1 3
SCl sulfur monochloride rSCl 1.975   1.993 0.018 1 2
PF phosphorus monofluoride rFP 1.593   1.610 0.018 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.646 0.018 1 2
BrO Bromine monoxide rOBr 1.718   1.736 0.019 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.107 0.019 2 5
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.609 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.143 0.019 1 5
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.782 0.019 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.380 0.020 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.156 0.020 1 2
C2H Ethynyl radical rCH 1.047   1.066 0.020 1 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.574 0.020 1 2
C4H4N2 Pyridazine rCH 1.064   1.084 0.020 1 5
C3O2 Carbon suboxide rC=O 1.146   1.166 0.020 2 4
Si2 Silicon diatomic rSiSi 2.246   2.266 0.020 1 2
SSO Disulfur monoxide rS=O 1.456   1.477 0.020 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.622 0.021 1 2
MgH magnesium monohydride rMgH 1.730   1.750 0.021 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.082 0.021 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.009 0.022 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.913 0.022 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.042 0.022 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.608 0.022 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.436 0.022 1 2
CCl2 dichloromethylene rCCl 1.711   1.734 0.022 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.534 0.023 1 2
GeH germylidene rHGe 1.588   1.611 0.023 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.436 0.023 1 2
AlH aluminum monohydride rAlH 1.648   1.671 0.023 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.188 0.025 1 2
PO- phosphorus monoxide anion rOP 1.540   1.565 0.025 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.155 0.025 1 2
C3O2 Carbon suboxide rC=C 1.251   1.276 0.025 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.638 0.026 1 3
CCl carbon monochloride rCCl 1.649   1.675 0.026 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.621 0.026 1 2
SO Sulfur monoxide rS=O 1.481   1.507 0.026 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.637 0.027 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.748 0.027 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.561 0.027 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.530 0.029 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.671 0.030 1 3
MgCl magnesium monochloride rMgCl 2.199   2.229 0.030 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.777 0.030 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.461 0.030 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.090 0.032 12 13
LiCl lithium chloride rLiCl 2.021 ±0.000 2.055 0.035 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.581 0.036 1 4
MgOH magnesium hydroxide rMgO 1.767   1.803 0.036 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.438 0.038 2 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.731 0.042 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.446 0.042 1 4
ClFO3 Perchloryl fluoride rFCl 1.598   1.654 0.056 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.030 0.063 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.146 0.065 1 2
Li2 Lithium diatomic rLiLi 2.673   2.741 0.068 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.113 0.111 1 2
CaCl calcium monochloride rClCa 2.437   2.553 0.117 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.271 0.231 1 3
C3H3NO Oxazole rCH 1.075   1.382 0.307 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.399 0.312 1 2
470 molecules.