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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at M06-2X/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.101 -0.429 5 13
Na2 Sodium diatomic rNaNa 3.079   2.967 -0.112 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.417 -0.050 1 2
NaLi lithium sodium rLiNa 2.889   2.842 -0.047 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.555 -0.041 2 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.736 -0.040 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.890 -0.036 1 2
F2 Fluorine diatomic rFF 1.412   1.377 -0.035 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.095 -0.031 3 7
HNO3 Nitric acid rNO 1.406   1.379 -0.027 1 2
FO Oxygen monofluoride rFO 1.354   1.331 -0.023 1 2
HO2 Hydroperoxy radical rOO 1.331   1.308 -0.023 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.308 -0.021 1 4
O2+ diatomic oxygen cation rOO 1.116   1.096 -0.021 1 2
C9H8 Indene rCC 1.415 ±0.170 1.397 -0.018 1 2
C2H2O2 Ethanedial rCH 1.132   1.114 -0.018 1 3
O2 Oxygen diatomic rO=O 1.208   1.191 -0.016 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.511 -0.014 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.483 -0.014 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.103 -0.014 1 5
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.401 -0.014 1 2
LiOH lithium hydroxide rOH 0.969   0.956 -0.013 1 3
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.099 -0.012 3 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.460 -0.011 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.094 -0.011 1 7
NO Nitric oxide rN=O 1.154 ±0.000 1.143 -0.011 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.742 -0.011 1 2
BN boron nitride rB=N 1.325   1.314 -0.011 1 2
C10H8 Azulene rC:C 1.414   1.404 -0.010 7 9
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.401 -0.010 1 2
OCSe Carbonyl selenide rC=O 1.159   1.150 -0.009 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.349 -0.008 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.878 -0.008 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.361 -0.008 1 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.538 -0.008 1 2
CN Cyano radical rC#N 1.172   1.164 -0.008 1 2
NO+ nitric oxide cation rN=O 1.066   1.058 -0.008 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.092 -0.007 1 6
CaO Calcium monoxide rOCa 1.822   1.815 -0.007 1 2
As4 Arsenic tetramer rAsAs 2.435   2.428 -0.007 1 2
C2H Ethynyl radical rC#C 1.217   1.210 -0.006 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.109 -0.006 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.530 -0.006 1 2
N3 azide radical rNN 1.181   1.176 -0.005 1 2
BeO beryllium oxide rBe=O 1.331   1.326 -0.005 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.526 -0.005 1 2
CH3CH2CHO Propanal rCH 1.103   1.099 -0.004 1 6
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.176 -0.004 1 3
P2 Phosphorus diatomic rP#P 1.893   1.889 -0.004 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.511 -0.004 5 6
B2H6 Diborane rBH 1.200   1.196 -0.004 1 5
PN Phosphorus mononitride rP#N 1.491   1.487 -0.004 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.505 -0.003 1 2
CH3CH2CHO Propanal rCC 1.523   1.520 -0.003 1 2
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
BO boron monoxide rB=O 1.205   1.202 -0.002 1 2
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.478 -0.002 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.971 -0.002 1 2
C10H8 Azulene rC:C 1.398   1.396 -0.002 1 3
NSe Nitrogen monoselenide rN=Se 1.652   1.650 -0.002 1 2
C8H8 cubane rCH 1.097   1.095 -0.002 1 9
HClO4 perchloric acid rOH 0.980   0.978 -0.002 3 6
CF Fluoromethylidyne rCF 1.276   1.275 -0.001 1 2
CH2CO Ketene rC=O 1.162   1.161 -0.001 2 3
C10H8 Azulene rC:C 1.405 ±0.001 1.403 -0.001 2 9
H2CS Thioformaldehyde rC=S 1.611   1.610 -0.001 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.264 -0.001 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.474 -0.001 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.534 -0.001 1 2
CH3CH2CHO Propanal rCH 1.105   1.104 -0.001 2 8
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.606 -0.001 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.329 0.000 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.510 0.000 2 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.252 0.000 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.166 0.000 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.673 0.000 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.676 0.000 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.128 0.000 1 2
SiC silicon monocarbide rCSi 1.722   1.722 0.000 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.078 0.000 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.119 0.000 1 3
CH2NH Methanimine rCH 1.103   1.103 0.000 1 3
N2 Nitrogen diatomic rN#N 1.098   1.098 0.000 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.407 0.000 2 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.736 0.000 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.943 0.001 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.204 0.001 2 4
CH3CH2OH Ethanol rCH 1.098   1.099 0.001 1 6
NH4+ ammonium cation rHN 1.029 ±0.000 1.030 0.001 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.346 0.001 2 3
HS+ sulfur monohydride cation rSH 1.374   1.376 0.001 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.016 0.002 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.694 0.002 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.353 0.002 1 4
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.226 0.002 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.194 0.002 2 4
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.323 0.002 1 2
C3H6 Cyclopropane rCC 1.501   1.503 0.002 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.179 0.002 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.477 0.002 1 2
CH3CCH propyne rCH 1.096   1.098 0.002 1 5
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.093 0.002 3 9
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.003 2 6
CH2PH Phosphaethene rCH 1.090 ±0.015 1.093 0.003 1 3
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.095 0.003 2 7
CH3CH2CHO Propanal rCH 1.115   1.118 0.003 3 10
CH2 Methylene rCH 1.085   1.089 0.004 1 2
LiOH lithium hydroxide rLiO 1.582   1.585 0.004 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.557 0.004 1 2
CH2CO Ketene rCH 1.083   1.087 0.004 1 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.262 0.004 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.699 0.004 1 3
C2H2 Acetylene rC#C 1.203   1.207 0.004 1 2
CH3NO nitrosomethane rCH 1.094   1.098 0.004 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.094 0.004 1 4
GeO Germanium monoxide rOGe 1.625   1.629 0.004 1 2
CH3CHO Acetaldehyde rCH 1.114   1.119 0.005 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.103 0.005 2 6
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.333 0.005 1 3
B2H6 Diborane rBH 1.320   1.325 0.005 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.939 0.005 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.930 0.005 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.098 0.005 4 8
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.332 0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.108 0.006 1 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.922 0.006 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.366 0.006 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.096 0.006 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.100 0.006 4 10
C3H8 Propane rCH 1.096   1.102 0.006 1 4
HOCl hypochlorous acid rClO 1.697 ±0.001 1.703 0.006 1 3
CH3CHS Thioacetaldehyde rCH 1.090   1.096 0.006 2 5
C4H8 cyclobutane rCH 1.093   1.100 0.006 1 5
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.098 0.007 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.532 0.007 1 3
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.089 0.007 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.099 0.007 4 11
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.654 0.007 1 2
C3H6 Cyclopropane rCH 1.083   1.090 0.007 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.098 0.007 2 5
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.720 0.007 1 4
C4H8 cyclobutane rCH 1.091   1.098 0.007 1 6
LiF lithium fluoride rLiF 1.564 ±0.000 1.571 0.007 1 2
HO2 Hydroperoxy radical rOH 0.971   0.978 0.007 1 3
H2O Water rOH 0.958 ±0.000 0.965 0.007 1 2
CH3NO nitrosomethane rCH 1.092   1.100 0.008 1 5
C10H8 Azulene rCH 1.084   1.092 0.008 4 14
SiH3F monofluorosilane rSiH 1.476   1.484 0.008 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.107 0.008 1 6
HOBr Hypobromous acid rBrO 1.834   1.842 0.008 2 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.107 0.008 2 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.093 0.008 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.020 0.008 1 2
C10H8 naphthalene rC:C 1.410   1.418 0.008 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.501 0.008 2 3
C10H8 Azulene rCH 1.080   1.088 0.008 9 17
PS phosphorus sulfide rP=S 1.900   1.909 0.009 1 2
SiH3Cl chlorosilane rSiH 1.475   1.484 0.009 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.489 0.009 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.109 0.009 3 8
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.101 0.009 3 6
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.506 0.009 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.604 0.009 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.776 0.009 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.099 0.010 4 10
OH Hydroxyl radical rOH 0.970   0.979 0.010 1 2
C3H4 cyclopropene rCH 1.088   1.098 0.010 1 6
C2H2 Acetylene rCH 1.063   1.073 0.010 1 3
BH3 boron trihydride rBH 1.190   1.200 0.010 1 2
C10H8 Azulene rC:C 1.484   1.494 0.010 7 8
CH2CHF Ethene, fluoro- rCH 1.082   1.092 0.010 1 4
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.106 0.010 1 5
SO+ sulfur monoxide cation rO=S 1.424   1.434 0.010 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.719 0.010 1 3
CH3CHO Acetaldehyde rCH 1.086   1.096 0.010 2 5
SeO Selenium monoxide rSeO 1.639 ±0.001 1.650 0.010 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.459 0.010 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.084 0.010 5 8
HOBr Hypobromous acid rOH 0.961   0.971 0.010 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.086 0.010 4 7
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.355 0.011 2 3
CH3CH2OH Ethanol rCH 1.088   1.099 0.011 1 5
H2Se Hydrogen selenide rSeH 1.460   1.471 0.011 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.086 0.011 2 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.426 0.011 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.103 0.011 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.097 0.011 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.099 0.011 4 6
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.168 0.011 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.094 0.011 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.608 0.012 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.304 0.012 1 2
C10H8 Azulene rCH 1.083   1.094 0.012 5 15
C10H8 Azulene rCH 1.081   1.093 0.012 1 11
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.097 0.012 2 4
C3O2 Carbon suboxide rC=O 1.146   1.158 0.012 2 4
CH3CCH propyne rCH 1.060   1.072 0.012 3 4
C3H4 cyclopropene rCH 1.072   1.084 0.012 2 4
CH3CHS Thioacetaldehyde rCH 1.089   1.101 0.012 1 4
BF3 Borane, trifluoro- rBF 1.307   1.319 0.012 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.709 0.012 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.090 0.013 2 5
CH Methylidyne rCH 1.120   1.133 0.013 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.091 0.013 3 8
PH phosphorus monohydride rPH 1.422   1.435 0.013 1 2
BeH beryllium monohydride rBeH 1.343   1.356 0.013 1 2
LiO lithium oxide rLiO 1.688   1.701 0.013 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.943 0.013 1 2
H2 Hydrogen diatomic rHH 0.741   0.755 0.013 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.280 0.014 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.091 0.014 1 3
CH3CH2O Ethoxy radical rCH 1.086   1.100 0.014 1 4
C2H3 vinyl rCH 1.085   1.099 0.014 2 4
SiH Silylidyne rSiH 1.520   1.534 0.014 1 2
SiH2F2 difluorosilane rSiH 1.462   1.475 0.014 1 4
C10H8 Azulene rC:C 1.377   1.391 0.014 5 7
AsH3 Arsine rAsH 1.511 ±0.000 1.525 0.014 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.099 0.014 1 5
C2 Carbon diatomic rC=C 1.243   1.257 0.014 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.791 0.014 1 4
CaC Calcium monocarbide rC#Ca 2.302   2.316 0.014 1 2
HS Mercapto radical rSH 1.341   1.356 0.015 1 2
GeH germylidene rGeH 1.588   1.603 0.015 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.436 0.015 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.101 0.015 3 5
BH Boron monohydride rBH 1.232   1.248 0.015 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.476 0.016 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.100 0.016 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.291 0.017 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.791 0.017 1 2
HeH+ Helium hydride cation rHHe 0.790   0.807 0.017 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.521 0.017 1 2
Br2 Bromine diatomic rBrBr 2.281   2.298 0.017 1 2
NH2CONH2 Urea rNH 0.998   1.015 0.017 4 8
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.480 0.018 1 2
MgH magnesium monohydride rMgH 1.730   1.748 0.018 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.528 0.018 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.333 0.018 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.021 0.018 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.291 0.019 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.779 0.020 1 2
SSO Disulfur monoxide rS=S 1.884   1.905 0.020 2 3
CH3CH2OH Ethanol rCH 1.086   1.106 0.020 2 8
S2 Sulfur diatomic rS=S 1.889   1.910 0.021 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.912 0.021 1 2
PO Phosphorus monoxide rP=O 1.476   1.497 0.021 1 2
HS- mercapto anion rSH 1.343   1.365 0.022 1 2
OH- hydroxide anion rOH 0.964   0.986 0.022 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.651 0.023 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.112 0.024 2 7
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.670 0.024 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.160 0.024 1 2
SSO Disulfur monoxide rS=O 1.456   1.481 0.025 1 2
C5H8O Cyclopentanone rCC 1.504   1.529 0.025 2 3
C3H5 Allyl radical rCH 1.069   1.094 0.025 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.540 0.025 1 3
GeF Germanium monofluoride rFGe 1.745   1.772 0.027 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.763 0.027 1 2
C2H Ethynyl radical rCH 1.047   1.074 0.027 1 3
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.759 0.028 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.669 0.028 1 3
HSSSH trisulfane rSS 2.054 ±0.000 2.083 0.029 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.623 0.029 1 2
SO Sulfur monoxide rS=O 1.481   1.510 0.029 1 2
SF Monosulfur monofluoride rSF 1.599   1.629 0.029 1 2
AlC Aluminum carbide rC=Al 1.955   1.985 0.030 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.627 0.031 1 3
C3O2 Carbon suboxide rC=C 1.251   1.282 0.031 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.444 0.031 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.446 0.032 1 2
SCl sulfur monochloride rSCl 1.975   2.008 0.032 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.610 0.033 1 5
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.046 0.033 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.129 0.034 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.022 0.034 1 2
BrO Bromine monoxide rOBr 1.718   1.753 0.035 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.086 0.035 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.690 0.035 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.070 0.037 1 4
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.703 0.038 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.059 0.039 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.894 0.039 1 2
B2 Boron diatomic rBB 1.590   1.629 0.039 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.204 0.040 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.122 0.041 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.103 0.042 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.100 0.042 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.212 0.042 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.473 0.042 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.628 0.042 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.646 0.043 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.655 0.044 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.111 0.044 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.578 0.044 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.589 0.044 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.575 0.045 1 2
PF2 Phosphorus difluoride rPF 1.579   1.625 0.045 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.700 0.046 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.586 0.047 1 5
CFCl chlorofluoromethylene rCCl 1.714   1.763 0.049 1 3
Li2 Lithium diatomic rLiLi 2.673   2.723 0.050 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.455 0.051 1 4
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.403 0.051 1 2
SiH3F monofluorosilane rSiF 1.595   1.646 0.051 1 2
SiF silicon monofluoride rSiF 1.604   1.657 0.053 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.185 0.055 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.647 0.057 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.355 0.060 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.511 0.063 5 6
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.299 0.259 1 3
C4H10O Methyl propyl ether rCH 1.099   1.401 0.302 1 2
315 molecules.