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 MP2/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.570 -0.207 1 4
PS phosphorus sulfide rP=S 1.900   1.829 -0.071 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.083 -0.047 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.514 -0.046 3 5
CN Cyano radical rC#N 1.172   1.126 -0.046 1 2
CP Carbon monophosphide rC#P 1.562   1.517 -0.045 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.412 -0.045 2 5
C2H Ethynyl radical rC#C 1.217   1.174 -0.043 1 2
SiN Silicon nitride rSiN 1.575   1.533 -0.042 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.362 -0.040 1 4
CH3ONO Methyl nitrite rNO 1.398   1.359 -0.039 2 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.497 -0.039 1 5
C4H10O Ethoxy ethane rCH 1.100   1.062 -0.038 2 6
C6H5OCH3 Anisole rCO 1.399   1.365 -0.034 1 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.529 -0.032 1 5
C4H10O Ethoxy ethane rCH 1.092   1.065 -0.027 4 10
CH2O2 Dioxirane rOO 1.516 ±0.003 1.489 -0.027 4 5
SiC silicon monocarbide rC-Si 1.722   1.697 -0.025 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.910 -0.024 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.449 -0.024 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.511 -0.024 1 2
CH2NN diazomethane rHC 1.075   1.051 -0.024 1 4
C4H10O Ethoxy ethane rCH 1.090   1.068 -0.022 4 12
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.093 -0.022 1 2
FO Oxygen monofluoride rFO 1.354   1.334 -0.021 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.090 -0.019 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.086 -0.019 2 5
C5H9N Pentanenitrile rCC 1.478   1.459 -0.019 4 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.512 -0.018 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.962 -0.018 6 8
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.453 -0.017 1 2
HO2 Hydroperoxy radical rOO 1.331   1.313 -0.017 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.082 -0.017 1 6
F2O Difluorine monoxide rFO 1.405   1.388 -0.017 1 2
LiOH lithium hydroxide rOH 0.969   0.952 -0.017 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.909 -0.016 1 4
C3H6O Propylene oxide rCC 1.513   1.497 -0.016 2 6
LiO lithium oxide rLiO 1.688   1.672 -0.016 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.429 -0.016 7 8
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
GeH germylidene rHGe 1.588   1.573 -0.015 1 2
HOBr Hypobromous acid rBrO 1.834   1.819 -0.015 2 3
CH3CH2CHO Propanal rCH 1.103   1.088 -0.015 1 6
BrO Bromine monoxide rOBr 1.718   1.702 -0.015 1 2
C6H5OCH3 Anisole rCO 1.433   1.418 -0.015 7 8
CH3ONO Methyl nitrite rCH 1.102   1.088 -0.014 1 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.385 -0.013 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.484 -0.013 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.095 -0.013 1 5
CH3COCl Acetyl Chloride rCC 1.506   1.493 -0.013 1 2
H2Se Hydrogen selenide rHSe 1.460   1.447 -0.013 1 2
HS+ sulfur monohydride cation rHS 1.374   1.362 -0.013 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.500 -0.012 2 5
CH3COCH2CH3 2-Butanone rCC 1.531   1.519 -0.012 3 4
C5H8 Cyclopentene rCC 1.518   1.506 -0.012 2 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.358 -0.012 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.469 -0.011 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.913 -0.011 1 3
CH2NH Methanimine rCH 1.103   1.092 -0.011 1 3
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
CH3CH2CHO Propanal rCH 1.115   1.104 -0.011 3 10
CuH Copper monohydride rHCu 1.463   1.452 -0.011 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.084 -0.011 5 8
F2 Fluorine diatomic rFF 1.412   1.401 -0.011 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.080 -0.010 1 4
B2H6 Diborane rBH 1.320   1.310 -0.010 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.144 -0.010 1 2
CH3CH2CHO Propanal rCH 1.105   1.095 -0.010 2 8
C6H8 1,3-Cyclohexadiene rCH 1.100   1.090 -0.010 5 11
HBr hydrogen bromide rHBr 1.414 ±0.000 1.405 -0.010 1 2
CH3CH2OH Ethanol rCH 1.098   1.089 -0.009 1 6
C5H5N Pyridine rC:C 1.400   1.391 -0.009 2 5
CH3CH2CHO Propanal rCC 1.509   1.500 -0.009 2 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.765 -0.009 1 3
CFCl3 Trichloromonofluoromethane rCF 1.345   1.337 -0.008 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.209 -0.008 2 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.528 -0.008 1 2
CH3NC methyl isocyanide rCH 1.094   1.086 -0.008 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.090 -0.008 3 7
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.092 -0.008 3 6
BN boron nitride rB=N 1.325   1.317 -0.008 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 3
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.507 -0.007 1 4
C6H8 1,3-Cyclohexadiene rCH 1.090   1.083 -0.007 1 7
C5H8 Ethenylcyclopropane rCC 1.475   1.468 -0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
CH3CH2CHO Propanal rCH 1.096   1.089 -0.007 1 5
CH3CHO Acetaldehyde rCH 1.114   1.107 -0.007 1 4
CH Methylidyne rCH 1.120   1.113 -0.007 1 2
CH3ONO Methyl nitrite rCH 1.090   1.083 -0.007 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.405 -0.006 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.524 -0.006 1 2
CH2CO Ketene rCH 1.083   1.076 -0.006 1 4
CH3COCH2CH3 2-Butanone rCH 1.095   1.089 -0.006 4 9
C6H8 1,3-Cyclohexadiene rCC 1.466   1.460 -0.006 2 3
OH Hydroxyl radical rOH 0.970   0.964 -0.006 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.382 -0.006 1 4
HOCl hypochlorous acid rClO 1.691   1.685 -0.006 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.703 -0.006 1 3
CH3OCHO methyl formate rCH 1.101   1.095 -0.006 3 8
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.420 -0.006 1 2
BH Boron monohydride rBH 1.232   1.227 -0.006 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.080 -0.006 3 7
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.082 -0.006 2 3
CH3COCH2CH3 2-Butanone rCH 1.096   1.091 -0.005 1 7
C5H8 Cyclobutane, methylene- rCC 1.524   1.519 -0.005 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.591 -0.005 1 2
CH3OCHO methyl formate rCO 1.437   1.432 -0.005 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.427 -0.005 8 10
NH Imidogen rNH 1.036   1.031 -0.005 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.088 -0.005 4 10
C6H6 Fulvene rC=C 1.349 ±0.002 1.344 -0.005 1 2
C6H5OH phenol rC:C 1.398   1.393 -0.005 1 2
P2H4 H2PPH2 rPH 1.417   1.412 -0.005 1 3
CH3COCH2CH3 2-Butanone rCH 1.091   1.086 -0.005 1 6
CH3NO3 Methyl nitrate rCH 1.088   1.083 -0.005 5 6
HClO4 perchloric acid rHO 0.980   0.975 -0.005 3 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.086 -0.004 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.091 -0.004 2 6
C3H8 Propane rCH 1.096   1.092 -0.004 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.086 -0.004 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.771 -0.004 1 2
D2 Deuterium diatomic rDD 0.742   0.737 -0.004 1 2
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
H2 Hydrogen diatomic rHH 0.741   0.737 -0.004 1 2
HD Deuterium hydride rDH 0.741   0.737 -0.004 1 2
As4 Arsenic tetramer rAsAs 2.435   2.431 -0.004 1 2
C4H6 Cyclobutene rCC 1.517   1.513 -0.004 1 3
C4H6 Cyclobutene rCH 1.094   1.090 -0.004 3 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.091 -0.004 1 4
CF Fluoromethylidyne rCF 1.276   1.273 -0.003 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.562 -0.003 3 4
C4H8 cyclobutane rCH 1.093   1.090 -0.003 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 8
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.311 -0.003 1 2
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.081 -0.003 2 6
C6H6 Fulvene rCC 1.476 ±0.008 1.473 -0.003 5 6
SiHCl3 Trichlorosilane rSiH 1.464   1.461 -0.003 1 2
C3H4O Methylketene rCH 1.083   1.080 -0.003 2 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.096 -0.003 2 6
MgO magnesium oxide rMgO 1.749   1.746 -0.003 1 2
C4H8 cyclobutane rCH 1.091   1.088 -0.003 1 6
SiH4 Silane rSiH 1.480 ±0.000 1.477 -0.002 1 2
Br2 Bromine diatomic rBrBr 2.281   2.279 -0.002 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.717 -0.002 1 2
CH3OCHO methyl formate rCH 1.086   1.084 -0.002 1 5
PH phosphorus monohydride rPH 1.422   1.420 -0.002 1 2
CH2NN diazomethane rC=N 1.300   1.298 -0.002 1 2
CH3ONO Methyl nitrite rCO 1.437   1.435 -0.002 1 2
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
OCSe Carbonyl selenide rC=O 1.159   1.157 -0.002 1 2
BeH beryllium monohydride rBeH 1.343   1.341 -0.002 1 2
P2H4 H2PPH2 rPH 1.414   1.412 -0.002 1 4
C5H10 2-Pentene, (Z)- rCH 1.092   1.090 -0.002 1 2
CCl carbon monochloride rCCl 1.649   1.648 -0.002 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.178 -0.002 1 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.090 -0.001 2 6
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.091 -0.001 3 9
C2H5F fluoroethane rCH 1.090 ±0.007 1.089 -0.001 2 7
SiH3F monofluorosilane rSiH 1.476   1.475 -0.001 1 3
SiH3Cl chlorosilane rSiH 1.475   1.474 -0.001 1 3
C3H3NO Oxazole rCO 1.357   1.356 -0.001 1 5
C4H6O Cyclobutanone rCC 1.556   1.555 -0.001 3 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.527 -0.001 1 3
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
C6H5OH phenol rCH 1.082   1.081 -0.001 4 11
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.763 -0.001 1 3
CH4 Methane rCH 1.087 ±0.001 1.086 -0.001 1 2
HS Mercapto radical rSH 1.341   1.340 -0.001 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.344 -0.001 2 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.758 -0.001 1 2
DS Mercapto-d rSD 1.341   1.340 -0.000 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.505 -0.000 1 2
HNO3 Nitric acid rNO 1.406   1.406 -0.000 1 2
C3H3NO Oxazole rCH 1.075   1.075 -0.000 3 4
C6H6 Fulvene rC=C 1.355 ±0.004 1.355 -0.000 3 5
C6H6 Fulvene rCC 1.470 ±0.004 1.470 -0.000 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.546 -0.000 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.062 0.000 4 5
NF nitrogen fluoride rNF 1.317   1.317 0.000 1 2
SiH Silylidyne rSiH 1.520   1.520 0.000 1 2
C6H5OH phenol rCH 1.084   1.084 0.000 2 9
CH3CH2Cl Ethyl chloride rCH 1.086   1.086 0.000 2 7
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.275 0.000 1 2
C4H10O Ethoxy ethane rCC 1.517   1.517 0.000 2 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.463 0.000 2 3
C6H6 Fulvene rCH 1.080 ±0.005 1.080 0.000 5 11
SiH+ silicon monohydride cation rHSi 1.504   1.504 0.000 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.810 0.000 1 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.091 0.000 1 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.552 0.001 3 6
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
CH3OCHO methyl formate rCO 1.334   1.335 0.001 2 3
BrF3 Bromine trifluoride rFBr 1.721   1.722 0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.001 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.094 0.001 3 12
BF Boron monofluoride rBF 1.267 ±0.000 1.267 0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.001 1 3
CH3COCl Acetyl Chloride rC=O 1.187   1.188 0.001 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.080 0.001 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.081 0.001 2 6
CH3CH2OH Ethanol rCH 1.088   1.089 0.001 1 5
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.629 0.001 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.099 0.001 3 5
CH2CO Ketene rC=O 1.162   1.163 0.001 2 3
H2CS Thioformaldehyde rC=S 1.611   1.612 0.002 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.095 0.002 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.087 0.002 2 4
C6H6 Fulvene rCH 1.078 ±0.005 1.080 0.002 3 9
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.318 0.002 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.694 0.002 1 2
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
CHONH2 formamide rNH 1.001   1.003 0.002 3 6
CH2CHF Ethene, fluoro- rCH 1.077   1.079 0.002 2 5
C2H3 vinyl rCH 1.085   1.087 0.002 2 4
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.445 0.002 1 2
C5H5N Pyridine rC:C 1.390   1.393 0.003 3 5
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.139 0.003 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.496 0.003 2 3
HO2 Hydroperoxy radical rOH 0.971   0.974 0.003 1 3
CuF Copper monofluoride rCuF 1.745 ±0.000 1.748 0.003 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.330 0.003 1 2
OH- hydroxide anion rOH 0.964   0.968 0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
CH3COCH2CH3 2-Butanone rCC 1.512   1.516 0.004 2 3
BS boron sulfide rBS 1.609   1.613 0.004 1 2
CS carbon monosulfide rC#S 1.535   1.539 0.004 1 2
H2O Water rOH 0.958 ±0.000 0.962 0.004 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.656 0.004 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.921 0.004 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.922 0.004 1 2
AlH aluminum monohydride rAlH 1.648   1.652 0.005 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.089 0.005 3 9
AlS Aluminum sulfide rAlS 2.029   2.034 0.005 1 2
CHONH2 formamide rNH 1.001   1.006 0.005 3 5
ClCN chlorocyanogen rCCl 1.629   1.634 0.005 1 2
C3H4O Methylketene rCH 1.083   1.088 0.005 3 6
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.780 0.006 1 2
CCl2O Phosgene rC=O 1.177   1.182 0.006 1 2
ClCN chlorocyanogen rC#N 1.161   1.166 0.006 2 3
C6H5OH phenol rCH 1.076   1.082 0.006 3 10
HOBr Hypobromous acid rOH 0.961   0.967 0.006 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.208 0.006 2 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.652 0.006 1 2
C6H5OH phenol rCO 1.364   1.370 0.006 1 7
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.421 0.007 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.497 0.007 8 14
C4H6O Cyclobutanone rCC 1.527   1.534 0.007 2 3
C3H7N Cyclopropylamine rCH 1.080   1.087 0.007 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.199 0.007 2 4
CH3ONO Methyl nitrite rN=O 1.182   1.190 0.008 6 7
SSO Disulfur monoxide rS=S 1.884   1.892 0.008 2 3
SO Sulfur monoxide rS=O 1.481   1.489 0.008 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.744 0.008 1 2
NH2CONH2 Urea rNH 0.998   1.006 0.009 4 8
CH3CH2OH Ethanol rCH 1.086   1.095 0.009 2 8
B2 Boron diatomic rBB 1.590   1.599 0.009 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.175 0.009 2 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.675 0.009 1 2
BO boron monoxide rB=O 1.205   1.214 0.009 1 2
C2H2 Acetylene rC#C 1.203   1.212 0.010 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.755 0.010 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.152 0.010 1 3
BF3 Borane, trifluoro- rBF 1.307   1.317 0.010 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.772 0.010 1 3
CCl2O Phosgene rCCl 1.737   1.747 0.011 2 3
SF Monosulfur monofluoride rSF 1.599   1.610 0.011 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.999 0.011 1 2
SSO Disulfur monoxide rS=O 1.456   1.467 0.011 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.139 0.011 1 2
MgOH magnesium hydroxide rOH 0.940   0.951 0.011 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.941 0.012 1 2
SCl sulfur monochloride rSCl 1.975   1.987 0.012 1 2
PO Phosphorus monoxide rP=O 1.476   1.488 0.012 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.557 0.012 1 4
SiH3F monofluorosilane rSiF 1.595   1.608 0.013 1 2
C2H Ethynyl radical rCH 1.047   1.060 0.013 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.191 0.014 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.279 0.014 1 2
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
AlO Aluminum monoxide rAlO 1.618   1.632 0.014 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.512 0.015 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.103 0.015 2 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.579 0.015 1 2
PN Phosphorus mononitride rP#N 1.491   1.506 0.015 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.526 0.016 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.814 0.016 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.067 0.016 1 2
BeF Beryllium monofluoride rBeF 1.361   1.377 0.016 1 2
NO+ nitric oxide cation rN=O 1.066   1.082 0.016 1 2
N2 Nitrogen diatomic rN#N 1.098   1.114 0.016 1 2
O2 Oxygen diatomic rO=O 1.208   1.224 0.017 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.671 0.017 1 2
C2 Carbon diatomic rC=C 1.243   1.260 0.017 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.706 0.017 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.236 0.017 1 4
MgS magnesium sulfide rMgS 2.143   2.160 0.017 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.613 0.017 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.612 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.608 0.018 1 2
BeCl beryllium monochloride rBeCl 1.797   1.815 0.018 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.625 0.018 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.742 0.018 1 2
LiOH lithium hydroxide rLiO 1.582   1.600 0.019 1 2
PO- phosphorus monoxide anion rOP 1.540   1.559 0.019 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.910 0.019 1 2
BeS beryllium sulfide rBe=S 1.742   1.761 0.019 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.559 0.020 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.528 0.021 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.521 0.021 1 2
S2 Sulfur diatomic rS=S 1.889   1.911 0.022 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.042 0.022 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.663 0.022 1 3
MgOH magnesium hydroxide rMgO 1.767   1.789 0.022 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.608 0.023 1 3
SiF silicon monofluoride rSiF 1.604   1.627 0.023 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.436 0.023 1 2
As2 Arsenic diatomic rAs#As 2.103   2.128 0.025 1 2
BeO beryllium oxide rBe=O 1.331   1.356 0.025 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.430 0.026 1 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.197 0.027 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.158 0.028 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.087 0.029 12 13
AlC Aluminum carbide rC=Al 1.955   1.985 0.030 1 2
C3H4O Cyclopropanone rCC 1.575   1.606 0.031 3 4
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.857 0.032 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.432 0.032 2 3
CH2NN diazomethane rN=N 1.139   1.171 0.032 2 3
NaH sodium hydride rNaH 1.887 ±0.000 1.919 0.032 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.473 0.033 1 2
P2 Phosphorus diatomic rP#P 1.893   1.927 0.033 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.747 0.034 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.056 0.036 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.639 0.036 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.462 0.038 1 2
O2+ diatomic oxygen cation rOO 1.116   1.155 0.039 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.965 0.040 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.546 0.044 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.406 0.045 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.125 0.048 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.518 0.051 1 2
C4H10O Ethoxy ethane rCO 1.411   1.466 0.055 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.670 0.072 1 2
Li2 Lithium diatomic rLiLi 2.673   2.750 0.077 1 2
NaLi lithium sodium rLiNa 2.889   2.987 0.098 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.441 0.149 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.627 0.196 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.275 0.235 1 3
AsH3 Arsine rHAs 1.511 ±0.000 1.916 0.405 1 2
358 molecules.