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 QCISD/TZVP

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
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.089 -0.037 3 7
C2H2O2 Ethanedial rCH 1.132   1.102 -0.030 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.096 -0.021 1 5
LiOH lithium hydroxide rOH 0.969   0.949 -0.020 1 3
C9H8 Indene rCC 1.415 ±0.170 1.396 -0.019 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.311 -0.018 1 4
C4H8O2 Ethyl acetate rCH 1.105   1.087 -0.018 1 7
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.449 -0.018 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.084 -0.015 1 6
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.307 -0.013 1 2
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.463 -0.012 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.584 -0.012 2 5
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.468 -0.012 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.003 -0.011 1 2
CH2NH Methanimine rCH 1.103   1.092 -0.011 1 3
C10H8 Azulene rC:C 1.414   1.404 -0.011 7 9
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.524 -0.011 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.109 -0.010 1 3
C5H6 Propellane rCC 1.525 ±0.002 1.516 -0.009 1 2
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
CH3CH2CHO Propanal rCH 1.115   1.107 -0.008 3 10
HOCl hypochlorous acid rOH 0.973 ±0.002 0.966 -0.008 1 2
CH3CHO Acetaldehyde rCH 1.114   1.106 -0.008 1 4
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
HClO4 perchloric acid rOH 0.980   0.973 -0.007 3 6
CH2PH Phosphaethene rCH 1.090 ±0.015 1.083 -0.007 1 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.285 -0.007 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.085 -0.007 2 7
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.084 -0.007 3 9
HeH+ Helium hydride cation rHHe 0.790   0.784 -0.006 1 2
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
C2H Ethynyl radical rC#C 1.217   1.211 -0.006 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.465 -0.006 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.084 -0.006 1 4
HS+ sulfur monohydride cation rSH 1.374   1.368 -0.006 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.415 -0.006 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.085 -0.006 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.005 2 6
OCSe Carbonyl selenide rC=O 1.159   1.153 -0.005 1 2
CH2CO Ketene rCH 1.083   1.077 -0.005 1 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.005 1 2
CH3CCH propyne rCH 1.096   1.091 -0.005 1 5
HBr+ hydrogen bromide cation rHBr 1.448   1.443 -0.005 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.520 -0.005 1 3
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.410 -0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.098 -0.004 1 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.493 -0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.094 -0.004 2 6
CH3NO nitrosomethane rCH 1.094   1.090 -0.004 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.088 -0.003 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.250 -0.003 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.411 -0.003 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.528 -0.003 1 2
H2Se Hydrogen selenide rSeH 1.460   1.457 -0.003 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.083 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.091 -0.002 4 8
C10H8 Azulene rC:C 1.398   1.396 -0.002 1 3
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.080 -0.002 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.092 -0.002 4 10
C10H8 Azulene rC:C 1.405 ±0.001 1.403 -0.002 2 9
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.089 -0.002 2 5
C3H3NO Oxazole rCO 1.357 ±0.003 1.356 -0.002 1 2
C3H8 Propane rCH 1.096   1.094 -0.002 1 4
CN Cyano radical rC#N 1.172   1.170 -0.002 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.514 -0.001 5 6
N3 azide radical rNN 1.181   1.180 -0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.089 -0.001 2 5
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.328 -0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.098 -0.001 1 6
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.343 -0.001 2 3
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
C2H2O2 Ethanedial rCC 1.526   1.525 -0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.091 -0.001 4 11
C4H8 cyclobutane rCH 1.093   1.092 -0.001 1 5
C4H8O2 Ethyl acetate rCC 1.508   1.507 -0.001 1 2
CH3NO nitrosomethane rCH 1.092   1.091 -0.001 1 5
SiH3F monofluorosilane rSiH 1.476   1.475 -0.001 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.100 0.000 3 8
F2 Fluorine diatomic rFF 1.412   1.412 0.000 1 2
O2+ diatomic oxygen cation rOO 1.116   1.116 0.000 1 2
BH3 boron trihydride rBH 1.190   1.190 0.000 1 2
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
SiH3Cl chlorosilane rSiH 1.475   1.475 0.000 1 3
HNO3 Nitric acid rNO 1.406   1.406 0.000 1 2
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
CH3CH2CHO Propanal rCC 1.523   1.523 0.000 1 2
GeH germylidene rGeH 1.588   1.588 0.000 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.511 0.000 1 2
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.096 0.000 1 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.546 0.000 1 2
BH Boron monohydride rBH 1.232   1.233 0.000 1 2
NO+ nitric oxide cation rN=O 1.066   1.066 0.000 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.076 0.000 4 7
C10H8 Azulene rCH 1.084   1.085 0.001 4 14
C3H3NO Oxazole rCH 1.075 ±0.001 1.076 0.001 2 6
C3H3NO Oxazole rCH 1.073 ±0.001 1.074 0.001 5 8
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.181 0.001 1 3
C10H8 Azulene rCH 1.080   1.080 0.001 9 17
C3H3NO Oxazole rCO 1.370 ±0.002 1.371 0.001 1 5
SiH4 Silane rSiH 1.480 ±0.000 1.481 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.178 0.001 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.226 0.001 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.328 0.001 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.094 0.002 3 6
C2H2+ acetylene cation rCH 1.077 ±0.005 1.078 0.002 1 3
CH Methylidyne rCH 1.120   1.122 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.094 0.002 1 3
O2 Oxygen diatomic rO=O 1.208   1.209 0.002 1 2
HO2 Hydroperoxy radical rOH 0.971   0.973 0.002 1 3
CH2CO Ketene rC=O 1.162   1.164 0.002 2 3
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
N2 Nitrogen diatomic rN#N 1.098   1.100 0.002 1 2
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.085 0.002 1 3
BeH beryllium monohydride rBeH 1.343   1.345 0.002 1 2
H2O Water rOH 0.958 ±0.000 0.960 0.003 1 2
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
C2H2 Acetylene rC#C 1.203   1.206 0.003 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.089 0.003 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.318 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.092 0.003 4 10
SiH+ silicon monohydride cation rSiH 1.504   1.508 0.004 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.514 0.004 2 3
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
OH Hydroxyl radical rOH 0.970   0.973 0.004 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.207 0.004 2 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.196 0.004 2 4
OH- hydroxide anion rOH 0.964   0.968 0.004 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.133 0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.082 0.004 3 8
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.092 0.004 4 6
C5H8 Ethenylcyclopropane rCC 1.475   1.479 0.004 1 2
CF Fluoromethylidyne rCF 1.276   1.281 0.005 1 2
C10H8 Azulene rCH 1.081   1.086 0.005 1 11
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.758 0.005 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.098 0.005 1 3
C10H8 Azulene rCH 1.083   1.087 0.005 5 15
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.279 0.005 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.350 0.005 2 3
C2H3 vinyl rCH 1.085   1.090 0.005 2 4
ScH Scandium monohydride rScH 1.775 ±0.000 1.780 0.005 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.120 0.005 1 2
SiH2F2 difluorosilane rSiH 1.462   1.466 0.005 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.612 0.005 1 2
C3H6 Cyclopropane rCC 1.501   1.506 0.005 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.086 0.005 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.520 0.005 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.466 0.006 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.090 0.006 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.159 0.006 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.698 0.006 1 2
HS Mercapto radical rSH 1.341   1.347 0.006 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.679 0.006 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.335 0.006 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.357 0.006 1 4
BN boron nitride rB=N 1.325   1.332 0.007 1 2
BF3 Borane, trifluoro- rBF 1.307   1.314 0.007 1 2
SiH Silylidyne rSiH 1.520   1.527 0.007 1 2
HS- mercapto anion rSH 1.343   1.351 0.007 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.560 0.007 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.274 0.008 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.703 0.008 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.950 0.008 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.415 0.008 2 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.684 0.008 1 2
C2 Carbon diatomic rC=C 1.243   1.251 0.008 1 2
PH phosphorus monohydride rPH 1.422   1.431 0.008 1 2
BO boron monoxide rB=O 1.205   1.214 0.009 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.649 0.009 1 2
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
CH2CHCH2CH3 1-Butene rCC 1.493   1.504 0.011 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.721 0.012 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.607 0.012 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.659 0.012 1 2
SiC silicon monocarbide rCSi 1.722   1.734 0.012 1 2
MgH magnesium monohydride rMgH 1.730   1.742 0.013 1 2
C10H8 Azulene rC:C 1.484   1.497 0.013 7 8
H2CS Thioformaldehyde rC=S 1.611   1.624 0.013 1 2
C10H8 Azulene rC:C 1.377   1.390 0.013 5 7
B2 Boron diatomic rBB 1.590   1.604 0.014 1 2
HO2 Hydroperoxy radical rOO 1.331   1.345 0.014 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.940 0.015 1 4
PN Phosphorus mononitride rP#N 1.491   1.506 0.015 1 2
FO Oxygen monofluoride rFO 1.354   1.369 0.015 1 2
C3O2 Carbon suboxide rC=O 1.146   1.161 0.015 2 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.790 0.016 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.783 0.016 1 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.752 0.016 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.682 0.017 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.748 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.017 1 3
As4 Arsenic tetramer rAsAs 2.435   2.452 0.017 1 2
C3H5 Allyl radical rCH 1.069   1.086 0.017 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.952 0.018 1 2
GeO Germanium monoxide rOGe 1.625   1.643 0.018 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.670 0.018 1 2
HOBr Hypobromous acid rBrO 1.834   1.853 0.019 2 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.278 0.020 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.032 0.020 1 2
GeF Germanium monofluoride rFGe 1.745   1.766 0.020 1 2
P2 Phosphorus diatomic rP#P 1.893   1.914 0.021 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.717 0.021 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.151 0.021 1 2
LiOH lithium hydroxide rLiO 1.582   1.603 0.022 1 2
C3O2 Carbon suboxide rC=C 1.251   1.273 0.022 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.952 0.023 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.485 0.023 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.187 0.024 1 2
AlC Aluminum carbide rC=Al 1.955   1.979 0.024 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.722 0.024 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.879 0.024 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.802 0.025 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.191 0.025 1 2
C5H8O Cyclopentanone rCC 1.504   1.529 0.025 2 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.761 0.025 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.378 0.025 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.076 0.025 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.536 0.026 1 2
PO Phosphorus monoxide rP=O 1.476   1.502 0.026 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.523 0.026 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.623 0.027 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.452 0.028 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.061 0.028 1 4
CrH Chromium hydride rHCr 1.655 ±0.001 1.683 0.028 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.125 0.029 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.186 0.029 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.789 0.030 1 2
SiH3F monofluorosilane rSiF 1.595   1.625 0.030 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.676 0.030 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.917 0.031 1 2
PS phosphorus sulfide rP=S 1.900   1.931 0.031 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.685 0.031 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.576 0.031 1 4
AlBr Aluminum monobromide rAlBr 2.295   2.326 0.031 1 2
SO Sulfur monoxide rS=O 1.481   1.514 0.032 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.445 0.032 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.094 0.033 1 2
PF2 Phosphorus difluoride rPF 1.579   1.612 0.033 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.100 0.033 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.624 0.034 1 2
S2 Sulfur diatomic rS=S 1.889   1.923 0.034 1 2
SiF silicon monofluoride rSiF 1.604   1.639 0.034 1 2
Li2 Lithium diatomic rLiLi 2.673   2.707 0.034 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.574 0.035 1 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.632 0.036 1 2
SF Monosulfur monofluoride rSF 1.599   1.635 0.036 1 2
SSO Disulfur monoxide rS=O 1.456   1.492 0.036 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.114 0.036 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.665 0.036 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.451 0.037 1 2
SSO Disulfur monoxide rS=S 1.884   1.921 0.037 2 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.623 0.038 1 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.097 0.039 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.569 0.039 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.753 0.040 1 4
HSSSH trisulfane rSS 2.054 ±0.000 2.094 0.041 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.062 0.041 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.472 0.041 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.683 0.042 1 3
LiO lithium oxide rLiO 1.688   1.731 0.043 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.758 0.044 1 3
BrO Bromine monoxide rOBr 1.718   1.762 0.044 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.609 0.045 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.215 0.045 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.406 0.045 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.937 0.045 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.060 0.047 1 2
Br2 Bromine diatomic rBrBr 2.281   2.328 0.047 1 2
BeO beryllium oxide rBe=O 1.331   1.379 0.048 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.185 0.049 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.976 0.050 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.041 0.053 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.320 0.056 1 2
SCl sulfur monochloride rSCl 1.975   2.031 0.056 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.667 0.056 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.660 0.057 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.461 0.057 1 4
C4H8O2 Ethyl acetate rCO 1.448   1.514 0.066 5 6
NaLi lithium sodium rLiNa 2.889   2.968 0.079 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.388 0.146 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.174 0.172 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.501 0.200 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.803 0.210 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.277 0.237 1 3
C4H10O Methyl propyl ether rCH 1.099   1.411 0.312 1 2
CaO Calcium monoxide rOCa 1.822   2.191 0.369 1 2
299 molecules.