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 G3

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.086 -0.444 5 13
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.344 -0.124 1 2
LiO lithium oxide rLiO 1.688   1.605 -0.083 1 2
HNO3 Nitric acid rNO 1.406   1.334 -0.072 1 2
F2 Fluorine diatomic rFF 1.412   1.345 -0.067 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.544 -0.052 2 5
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.081 -0.045 3 7
NS+ nitrogen sulfide cation rNS 1.440   1.397 -0.043 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.565 -0.042 1 2
C2H2O2 Ethanedial rCH 1.132   1.091 -0.041 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.600 -0.041 1 3
O2+ diatomic oxygen cation rOO 1.116   1.075 -0.041 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.885 -0.041 1 2
O2 Oxygen diatomic rO=O 1.208   1.168 -0.040 1 2
GeO Germanium monoxide rOGe 1.625   1.585 -0.040 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.788 -0.037 1 2
HS+ sulfur monohydride cation rSH 1.374   1.338 -0.037 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.293 -0.036 1 4
PN Phosphorus mononitride rP#N 1.491   1.455 -0.036 1 2
BeO beryllium oxide rBe=O 1.331   1.296 -0.035 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.286 -0.034 1 2
P2 Phosphorus diatomic rP#P 1.893   1.859 -0.034 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.947 -0.033 6 8
NSe Nitrogen monoselenide rN=Se 1.652   1.619 -0.033 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.680 -0.033 1 4
OCSe Carbonyl selenide rC=O 1.159   1.126 -0.033 1 2
BN boron nitride rB=N 1.325   1.293 -0.032 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.392 -0.032 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.608 -0.031 1 2
C9H8 Indene rCC 1.415 ±0.170 1.384 -0.031 1 2
LiOH lithium hydroxide rOH 0.969   0.938 -0.031 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.467 -0.030 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.081 -0.030 3 4
CH3CH2CH2CH3 Butane rCH 1.117   1.088 -0.029 1 5
FO Oxygen monofluoride rFO 1.354   1.326 -0.028 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.670 -0.027 1 3
HCCl Chloromethylene rCH 1.119 ±0.036 1.092 -0.027 1 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.330 -0.027 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.266 -0.026 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.128 -0.025 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.080 -0.025 1 7
NO+ nitric oxide cation rN=O 1.066   1.041 -0.025 1 2
HOBr Hypobromous acid rBrO 1.834   1.809 -0.025 2 3
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.391 -0.024 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.229 -0.024 1 2
HeH+ Helium hydride cation rHHe 0.790   0.767 -0.023 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.487 -0.023 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.502 -0.023 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.077 -0.022 1 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.951 -0.022 1 2
N3 azide radical rNN 1.181   1.159 -0.022 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.440 -0.022 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.294 -0.021 1 2
C10H8 Azulene rC:C 1.414   1.393 -0.021 7 9
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.309 -0.020 1 2
HClO4 perchloric acid rOH 0.980   0.960 -0.020 3 6
SSO Disulfur monoxide rS=O 1.456   1.436 -0.020 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.505 -0.020 1 3
PO Phosphorus monoxide rP=O 1.476   1.456 -0.020 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.460 -0.020 1 2
CH3CH2CHO Propanal rCH 1.103   1.083 -0.020 1 6
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.657 -0.020 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.326 -0.019 2 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.147 -0.019 1 2
CH3CHO Acetaldehyde rCH 1.114   1.095 -0.019 1 4
CH2NH Methanimine rCH 1.103   1.084 -0.019 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.740 -0.019 1 2
CH3CH2CHO Propanal rCH 1.115   1.096 -0.019 3 10
H2CSe Selenoformaldehyde rC=Se 1.753   1.734 -0.019 1 2
HO2 Hydroperoxy radical rOH 0.971   0.952 -0.019 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.325 -0.019 2 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.674 -0.019 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.453 -0.018 1 2
C3H4O Cyclopropanone rCC 1.575   1.557 -0.018 3 4
BO boron monoxide rB=O 1.205   1.187 -0.018 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.874 -0.017 1 2
CH2CO Ketene rC=O 1.162   1.145 -0.017 2 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.098 -0.017 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.001 -0.017 2 6
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.163 -0.017 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.537 -0.016 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.155 -0.016 1 2
HO2 Hydroperoxy radical rOO 1.331   1.314 -0.016 1 2
SSO Disulfur monoxide rS=S 1.884   1.868 -0.016 2 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.075 -0.016 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.161 -0.016 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.013 -0.016 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.758 -0.016 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.354 -0.016 1 5
CH3CH2CHO Propanal rCH 1.105   1.089 -0.016 2 8
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.613 -0.016 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
H2CSe Selenoformaldehyde rHC 1.090   1.075 -0.015 1 3
NF nitrogen fluoride rNF 1.317   1.302 -0.015 1 2
SO Sulfur monoxide rS=O 1.481   1.466 -0.015 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.075 -0.015 1 3
C4H8O2 Ethyl acetate rC=O 1.203   1.188 -0.015 2 4
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.077 -0.015 2 7
CO Carbon monoxide rC#O 1.128 ±0.000 1.114 -0.014 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.632 -0.014 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.210 -0.014 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.571 -0.014 1 3
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.077 -0.014 3 9
C10H8 Azulene rC:C 1.405 ±0.001 1.390 -0.014 2 9
CH2 Methylene rCH 1.085   1.071 -0.014 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 1.998 -0.014 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.076 -0.014 1 4
H2CS Thioformaldehyde rC=S 1.611   1.597 -0.014 1 2
As4 Arsenic tetramer rAsAs 2.435   2.422 -0.013 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.409 -0.013 5 14
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.583 -0.013 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.338 -0.013 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.087 -0.013 3 6
NH Imidogen rNH 1.036   1.024 -0.012 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.090 -0.012 1 6
HSe Selenium monohydride rSeH 1.475 ±0.010 1.463 -0.012 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.917 -0.012 1 2
CH3NO nitrosomethane rCH 1.094   1.082 -0.012 1 4
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.523 -0.012 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.436 -0.012 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.492 -0.012 1 2
CH3CCH propyne rCH 1.096   1.084 -0.012 1 5
PH phosphorus monohydride rPH 1.422   1.411 -0.012 1 2
PO- phosphorus monoxide anion rOP 1.540   1.528 -0.012 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.317 -0.012 1 3
CH Methylidyne rCH 1.120   1.108 -0.012 1 2
H2 Hydrogen diatomic rHH 0.741   0.730 -0.011 1 2
CH2CO Ketene rCH 1.083   1.071 -0.011 1 4
CH3CH2CHO Propanal rCH 1.096   1.085 -0.011 1 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.080 -0.011 2 5
OH Hydroxyl radical rOH 0.970   0.958 -0.011 1 2
S2 Sulfur diatomic rS=S 1.889   1.878 -0.011 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.074 -0.011 1 2
HS Mercapto radical rSH 1.341   1.330 -0.011 1 2
H2O Water rOH 0.958 ±0.000 0.947 -0.011 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.397 -0.010 2 3
CH3CHS Thioacetaldehyde rCH 1.098   1.088 -0.010 2 6
NO- nitric oxide anion rN=O 1.258 ±0.010 1.248 -0.010 1 2
HOBr Hypobromous acid rOH 0.961   0.951 -0.010 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.089 -0.010 1 6
C10H8 Azulene rC:C 1.398   1.388 -0.010 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.090 -0.010 3 8
CN Cyano radical rC#N 1.172   1.162 -0.010 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.411 -0.010 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.470 -0.010 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.072 -0.010 1 4
C10H8 Azulene rCH 1.084   1.074 -0.010 4 14
CH3CHS Thioacetaldehyde rCH 1.090   1.081 -0.009 2 5
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.073 -0.009 2 5
GeF Germanium monofluoride rFGe 1.745   1.736 -0.009 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.722 -0.009 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.085 -0.009 4 10
PF5 Phosphorus pentafluoride rFP 1.577   1.568 -0.009 1 5
CF Fluoromethylidyne rCF 1.276   1.267 -0.009 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.084 -0.009 4 8
C2H2O2 Ethanedial rCC 1.526   1.517 -0.009 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.657 -0.009 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.555 -0.009 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.006 -0.009 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.066 -0.009 2 6
C3H8 Propane rCH 1.096   1.087 -0.009 1 4
C4H10O Propane, 2-methoxy- rCH 1.095   1.086 -0.009 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.087 -0.009 1 5
CH4 Methane rCH 1.087 ±0.001 1.078 -0.009 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.065 -0.009 5 8
C4H8 cyclobutane rCH 1.093   1.085 -0.008 1 5
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.266 -0.008 1 2
C10H8 Azulene rCH 1.080   1.071 -0.008 9 17
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.084 -0.008 1 3
CHONH2 formamide rNH 1.001   0.993 -0.008 3 6
CH3NO nitrosomethane rCH 1.092   1.084 -0.008 1 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.067 -0.008 4 7
CH3CHS Thioacetaldehyde rCH 1.089   1.081 -0.008 1 4
C3H6O Propylene oxide rCC 1.513   1.505 -0.008 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.084 -0.008 4 11
C10H8 Azulene rCH 1.083   1.075 -0.008 5 15
SiH3Cl chlorosilane rSiH 1.475   1.468 -0.007 1 3
C3H7SH 1-Propanethiol rCH 1.090   1.083 -0.007 8 10
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.407 -0.007 1 2
C4H8 cyclobutane rCH 1.091   1.084 -0.007 1 6
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.729 -0.007 1 2
BH Boron monohydride rBH 1.232   1.226 -0.007 1 2
C10H8 Azulene rCH 1.081   1.075 -0.007 1 11
BF Boron monofluoride rBF 1.267 ±0.000 1.260 -0.006 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.086 -0.006 5 7
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.078 -0.006 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.086 -0.006 3 9
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.454 -0.006 1 2
SiH3F monofluorosilane rSiH 1.476   1.470 -0.006 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.911 -0.006 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.076 -0.006 1 3
C3O2 Carbon suboxide rC=O 1.146   1.140 -0.006 2 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.649 -0.006 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.086 -0.006 3 6
C2H2+ acetylene cation rCH 1.077 ±0.005 1.071 -0.006 1 3
CHONH2 formamide rNH 1.001   0.996 -0.005 3 5
SiH Silylidyne rSiH 1.520   1.515 -0.005 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.927 -0.005 1 2
C3H4 cyclopropene rCH 1.088   1.083 -0.005 1 6
CH3CHO Acetaldehyde rCH 1.086   1.081 -0.005 2 5
C2H3 vinyl rCH 1.085   1.080 -0.005 2 4
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.081 -0.005 1 5
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.599 -0.004 1 3
BS boron sulfide rBS 1.609   1.605 -0.004 1 2
H2Se Hydrogen selenide rSeH 1.460   1.456 -0.004 1 2
C3H4 cyclopropene rCH 1.072   1.068 -0.004 2 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.691 -0.004 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.086 -0.003 4 10
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.409 -0.003 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.505 -0.003 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.536 -0.003 1 5
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.083 -0.003 3 5
SF Monosulfur monofluoride rSF 1.599   1.596 -0.003 1 2
CH3CCH propyne rCH 1.060   1.057 -0.003 3 4
CH2CHF Ethene, fluoro- rCH 1.077   1.074 -0.003 2 5
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.774 -0.003 1 4
AlS Aluminum sulfide rAlS 2.029   2.026 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.085 -0.003 4 6
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.075 -0.003 3 8
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.940 -0.002 1 2
C10H8 Azulene rC:C 1.484   1.482 -0.002 7 8
MgOH magnesium hydroxide rOH 0.940   0.938 -0.002 1 3
BH3 boron trihydride rBH 1.190   1.188 -0.002 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.091 -0.002 1 3
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.155 -0.002 1 2
C2H Ethynyl radical rC#C 1.217   1.215 -0.002 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.413 -0.002 1 2
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
CH3CH2CH2CH3 Butane rCC 1.531   1.530 -0.001 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.528 -0.001 7 10
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.544 -0.001 1 4
C4H8O2 Ethyl acetate rCC 1.515   1.514 -0.001 5 6
HS- mercapto anion rSH 1.343   1.342 -0.001 1 2
OH- hydroxide anion rOH 0.964   0.963 -0.001 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.084 -0.001 1 5
SiH3F monofluorosilane rSiF 1.595   1.594 0.000 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.855 0.000 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.086 0.000 1 4
CaO Calcium monoxide rOCa 1.822   1.822 0.000 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.088 0.000 2 7
SiF silicon monofluoride rSiF 1.604   1.605 0.000 1 2
SiH2F2 difluorosilane rSiH 1.462   1.462 0.000 1 4
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.535 0.001 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.768 0.001 1 4
AsH3 Arsine rAsH 1.511 ±0.000 1.512 0.001 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.989 0.001 1 2
Br2 Bromine diatomic rBrBr 2.281   2.282 0.001 1 2
PF2 Phosphorus difluoride rPF 1.579   1.581 0.001 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.512 0.002 2 3
MgOH magnesium hydroxide rMgO 1.767   1.769 0.002 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.592 0.002 1 2
C2 Carbon diatomic rC=C 1.243   1.245 0.002 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.139 0.003 1 2
BeF Beryllium monofluoride rBeF 1.361   1.364 0.003 1 2
BeH beryllium monohydride rBeH 1.343   1.347 0.004 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.064 0.005 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.930 0.005 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.437 0.006 1 2
C10H8 naphthalene rC:C 1.410   1.416 0.006 2 3
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.020 0.007 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.061 0.007 1 2
C10H8 Azulene rC:C 1.377   1.385 0.008 5 7
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.334 0.008 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.483 0.008 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.509 0.008 1 2
GeH germylidene rGeH 1.588   1.596 0.008 1 2
C3H5 Allyl radical rCH 1.069   1.077 0.008 1 2
LiOH lithium hydroxide rLiO 1.582   1.592 0.010 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.657 0.010 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.106 0.010 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.707 0.011 1 2
C2H Ethynyl radical rCH 1.047   1.058 0.011 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.416 0.012 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.946 0.012 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.665 0.013 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.750 0.014 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.067 0.016 1 2
C3O2 Carbon suboxide rC=C 1.251   1.268 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.290 0.018 1 2
MgH magnesium monohydride rMgH 1.730   1.749 0.019 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.534 0.019 1 3
AlC Aluminum carbide rC=Al 1.955   1.974 0.019 1 2
C5H8O Cyclopentanone rCC 1.504   1.524 0.020 2 3
BeCl beryllium monochloride rBeCl 1.797   1.817 0.020 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.730 0.021 1 3
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.621 0.025 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.093 0.026 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.914 0.028 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.090 0.029 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.743 0.029 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.160 0.030 1 2
CCl carbon monochloride rCCl 1.649   1.680 0.031 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.705 0.032 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.397 0.036 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.636 0.041 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.336 0.041 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.345 0.044 1 2
B2 Boron diatomic rBB 1.590   1.635 0.045 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.048 0.045 1 2
AlN Aluminum nitride rN#Al 1.786   1.832 0.045 1 2
SiC silicon monocarbide rCSi 1.722   1.768 0.046 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.660 0.049 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.220 0.050 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.580 0.050 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.071 0.051 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.135 0.054 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.409 0.057 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.557 0.060 1 2
PS phosphorus sulfide rP=S 1.900   1.960 0.060 1 2
BrO Bromine monoxide rOBr 1.718   1.778 0.061 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.514 0.066 5 6
KH Potassium hydride rKH 2.243 ±0.001 2.312 0.070 1 2
AlO Aluminum monoxide rAlO 1.618   1.697 0.079 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.682 0.088 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.166 0.088 1 2
Li2 Lithium diatomic rLiLi 2.673   2.767 0.094 1 2
NaLi lithium sodium rLiNa 2.889   2.999 0.110 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.289 0.249 1 3
C4H10O Methyl propyl ether rCH 1.099   1.391 0.292 1 2
325 molecules.