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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 B2PLYP=FULL/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.094 -0.436 5 13
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.708 -0.066 1 2
LiOH lithium hydroxide rLiO 1.582   1.539 -0.043 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.525 -0.039 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.739 -0.036 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.090 -0.036 3 7
C2H2O2 Ethanedial rCH 1.132   1.100 -0.032 1 3
GeF Germanium monofluoride rFGe 1.745   1.717 -0.028 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.900 -0.026 1 2
MgOH magnesium hydroxide rMgO 1.767   1.744 -0.023 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.524 -0.022 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.096 -0.021 1 5
LiNH2 lithium amide rLiN 1.736 ±0.003 1.718 -0.018 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.714 -0.017 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.088 -0.017 1 7
C5H8 Ethenylcyclopropane rCH 1.099   1.084 -0.015 1 6
C8H8 cubane rCH 1.097   1.085 -0.012 1 9
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
CH3CH2CHO Propanal rCH 1.103   1.092 -0.011 1 6
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
CH2NH Methanimine rCH 1.103   1.094 -0.009 1 3
C2H2O2 Ethanedial rCC 1.526   1.517 -0.009 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.084 -0.007 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.085 -0.007 2 7
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
CH2PH Phosphaethene rCH 1.090 ±0.015 1.083 -0.007 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.083 -0.007 1 4
CH3CH2OH Ethanol rCH 1.098   1.092 -0.006 1 6
H2CSe Selenoformaldehyde rHC 1.090   1.084 -0.006 1 3
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.085 -0.006 3 9
CH2 Methylene rCH 1.085   1.079 -0.006 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.323 -0.006 1 2
CH3NO nitrosomethane rCH 1.094   1.089 -0.005 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.081 -0.004 1 2
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
B2H6 Diborane rBH 1.320   1.316 -0.004 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.096 -0.004 3 6
C2H Ethynyl radical rC#C 1.217   1.213 -0.004 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.088 -0.003 2 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.072 -0.003 2 6
C3H4 cyclopropene rCH 1.088   1.085 -0.003 1 6
LiO lithium oxide rLiO 1.688   1.685 -0.003 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.072 -0.003 4 7
CH2CO Ketene rCH 1.083   1.080 -0.003 1 4
C3H3NO Oxazole rCH 1.073 ±0.001 1.071 -0.002 5 8
C3H4 cyclopropene rCH 1.072   1.070 -0.002 2 4
C2H2 Acetylene rCH 1.063   1.061 -0.002 1 3
CH3CCH propyne rCH 1.096   1.094 -0.002 1 5
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.100 -0.002 1 6
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.080 -0.001 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.093 -0.001 4 10
CH3CHS Thioacetaldehyde rCH 1.089   1.088 -0.001 1 4
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.092 -0.001 4 8
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.099 -0.001 3 8
C4H8 cyclobutane rCH 1.093   1.093 -0.001 1 5
CH3CHS Thioacetaldehyde rCH 1.098   1.097 -0.001 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.092 0.000 4 11
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.099 0.000 1 6
HeH+ Helium hydride cation rHHe 0.790   0.789 0.000 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.099 0.000 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.090 0.000 2 5
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
CH3NO nitrosomethane rCH 1.092   1.092 0.000 1 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.077 0.000 1 3
C10H8 Azulene rCH 1.080   1.080 0.000 9 17
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.481 0.001 1 2
C10H8 Azulene rC:C 1.414   1.415 0.001 7 9
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
C10H8 Azulene rCH 1.084   1.086 0.002 4 14
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.094 0.002 1 3
C10H8 Azulene rC:C 1.398   1.400 0.002 1 3
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.098 0.002 1 5
C2H5I Ethyl iodide rHC 1.093   1.096 0.003 2 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.003 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.095 0.003 3 9
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.003 1 3
NO+ nitric oxide cation rN=O 1.066   1.069 0.003 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.096 0.004 3 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.228 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.093 0.004 4 10
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.090 0.004 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.092 0.004 4 6
CH4 Methane rCH 1.087 ±0.001 1.091 0.004 1 2
C3H4O Cyclopropanone rCC 1.575   1.579 0.004 3 4
CH3CH2OH Ethanol rCH 1.088   1.093 0.005 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.090 0.005 2 4
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.083 0.005 3 8
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.671 0.005 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.258 0.006 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.090 0.006 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.514 0.006 1 2
C10H8 Azulene rCH 1.083   1.088 0.006 5 15
C10H8 Azulene rCH 1.081   1.088 0.006 1 11
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.742 0.006 1 2
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.035 0.007 1 2
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
LiOH lithium hydroxide rOH 0.969   0.977 0.007 1 3
C10H8 Azulene rC:C 1.405 ±0.001 1.413 0.009 2 9
CH3CH2CHO Propanal rCC 1.509   1.518 0.009 2 3
BH Boron monohydride rBH 1.232   1.242 0.009 1 2
CHONH2 formamide rNH 1.001   1.011 0.010 3 6
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.526 0.011 5 6
SiH3Cl chlorosilane rSiH 1.475   1.486 0.011 1 3
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.521 0.011 2 3
CHONH2 formamide rNH 1.001   1.013 0.012 3 5
CH3CH2OH Ethanol rCH 1.086   1.098 0.012 2 8
CH3NH2 methyl amine rCN 1.471 ±0.003 1.484 0.013 1 2
N3 azide radical rNN 1.181   1.195 0.013 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.545 0.014 1 2
SiH3F monofluorosilane rSiH 1.476   1.490 0.014 1 3
CH3CH2CHO Propanal rCC 1.523   1.537 0.014 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.334 0.014 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.494 0.014 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.130 0.015 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.192 0.015 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.551 0.015 1 2
C10H8 naphthalene rC:C 1.410   1.425 0.015 2 3
C2H Ethynyl radical rCH 1.047   1.062 0.015 1 3
C10H8 Azulene rC:C 1.377   1.393 0.016 5 7
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.177 0.016 2 3
BeH beryllium monohydride rBeH 1.343   1.360 0.017 1 2
SiH2F2 difluorosilane rSiH 1.462   1.479 0.017 1 4
C3H5 Allyl radical rCH 1.069   1.087 0.018 1 2
BeF Beryllium monofluoride rBeF 1.361   1.379 0.018 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.084 0.018 1 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.478 0.018 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.515 0.018 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.347 0.018 1 4
NH3BF3 Amminetrifluoroboron rBN 1.673   1.691 0.018 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.147 0.018 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.553 0.019 1 2
CH Methylidyne rCH 1.120   1.139 0.019 1 2
C3O2 Carbon suboxide rC=C 1.251   1.270 0.019 1 2
HS+ sulfur monohydride cation rSH 1.374   1.394 0.020 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.513 0.020 2 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.496 0.021 1 2
CN Cyano radical rC#N 1.172   1.193 0.021 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.547 0.022 1 3
HO2 Hydroperoxy radical rOH 0.971   0.993 0.022 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.877 0.022 1 2
C2 Carbon diatomic rC=C 1.243   1.266 0.024 1 2
NH Imidogen rNH 1.036   1.061 0.024 1 2
C3H6 Cyclopropane rCC 1.501   1.525 0.024 1 2
OCSe Carbonyl selenide rC=O 1.159   1.184 0.025 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.681 0.026 1 2
N2 Nitrogen diatomic rN#N 1.098   1.124 0.026 1 2
C10H8 Azulene rC:C 1.484   1.510 0.026 7 8
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.371 0.027 2 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.542 0.028 1 3
C4H8O2 Ethyl acetate rC=O 1.203   1.231 0.028 2 4
H2Se Hydrogen selenide rSeH 1.460   1.488 0.028 1 2
MgOH magnesium hydroxide rOH 0.940   0.968 0.028 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.539 0.029 1 2
CH2CO Ketene rC=O 1.162   1.191 0.029 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.222 0.030 2 4
BO boron monoxide rB=O 1.205   1.235 0.030 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.784 0.031 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.346 0.032 1 2
GeO Germanium monoxide rOGe 1.625   1.657 0.032 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.536 0.032 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.727 0.032 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 1.006 0.033 1 2
GeH germylidene rGeH 1.588   1.622 0.034 1 2
HS Mercapto radical rSH 1.341   1.375 0.034 1 2
BS boron sulfide rBS 1.609   1.643 0.034 1 2
H2O Water rOH 0.958 ±0.000 0.992 0.034 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.629 0.034 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.560 0.035 1 2
PH phosphorus monohydride rPH 1.422   1.458 0.036 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.745 0.036 1 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.393 0.036 1 2
B2 Boron diatomic rBB 1.590   1.626 0.036 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.688 0.036 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.451 0.036 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.485 0.036 1 2
BN boron nitride rB=N 1.325   1.361 0.036 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.729 0.036 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.004 0.037 1 3
MgH magnesium monohydride rMgH 1.730   1.767 0.038 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.408 0.038 1 5
SiH Silylidyne rSiH 1.520   1.558 0.038 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.313 0.039 1 2
SiC silicon monocarbide rCSi 1.722   1.761 0.039 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.368 0.040 1 3
HS- mercapto anion rSH 1.343   1.383 0.040 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.386 0.041 2 3
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.457 0.042 1 2
OH Hydroxyl radical rOH 0.970   1.011 0.042 1 2
C5H8O Cyclopentanone rCC 1.504   1.546 0.042 2 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.393 0.042 1 4
HOBr Hypobromous acid rOH 0.961   1.003 0.042 1 2
F2 Fluorine diatomic rFF 1.412   1.454 0.042 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.403 0.043 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.336 0.043 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.744 0.044 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.311 0.044 1 2
H2CS Thioformaldehyde rC=S 1.611   1.655 0.044 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.457 0.046 1 2
SiF silicon monofluoride rSiF 1.604   1.651 0.046 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.698 0.046 1 2
AlO Aluminum monoxide rAlO 1.618   1.664 0.046 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.963 0.047 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.704 0.048 1 2
C3O2 Carbon suboxide rC=O 1.146   1.195 0.049 2 4
NF nitrogen fluoride rNF 1.317   1.367 0.050 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.473 0.052 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.066 0.052 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.044 0.052 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.707 0.052 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.605 0.052 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.223 0.052 1 2
BeCl beryllium monochloride rBeCl 1.797   1.850 0.052 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.520 0.053 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.461 0.054 2 3
CF Fluoromethylidyne rCF 1.276   1.331 0.055 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.633 0.056 1 5
NaLi lithium sodium rLiNa 2.889   2.945 0.056 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.211 0.057 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.648 0.058 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.000 0.058 1 2
SiH3F monofluorosilane rSiF 1.595   1.656 0.061 1 2
FO Oxygen monofluoride rFO 1.354   1.417 0.063 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.989 0.064 1 4
HO2 Hydroperoxy radical rOO 1.331   1.395 0.064 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.330 0.065 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.245 0.065 1 3
AlS Aluminum sulfide rAlS 2.029   2.094 0.065 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.713 0.066 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.088 0.067 1 2
AlN Aluminum nitride rN#Al 1.786   1.854 0.067 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.744 0.068 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.461 0.069 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.004 0.070 1 2
SF Monosulfur monofluoride rSF 1.599   1.672 0.073 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.427 0.074 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.571 0.074 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.153 0.075 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.610 0.076 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.526 0.078 5 6
PO Phosphorus monoxide rP=O 1.476   1.554 0.078 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.837 0.078 1 2
AlC Aluminum carbide rC=Al 1.955   2.034 0.079 1 2
HOBr Hypobromous acid rBrO 1.834   1.913 0.079 2 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.727 0.081 1 2
PF2 Phosphorus difluoride rPF 1.579   1.661 0.082 1 2
IF Iodine monofluoride rFI 1.910   1.993 0.083 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.594 0.084 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.242 0.085 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.358 0.086 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.726 0.087 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.696 0.089 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.084 0.090 1 2
PN Phosphorus mononitride rP#N 1.491   1.583 0.092 1 2
OH- hydroxide anion rOH 0.964   1.057 0.093 1 2
HNO3 Nitric acid rNO 1.406   1.500 0.094 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.691 0.095 2 5
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.693 0.097 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.356 0.098 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.133 0.100 1 4
KH Potassium hydride rKH 2.243 ±0.001 2.345 0.103 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.565 0.103 1 2
TeO Tellurium monoxide rO=Te 1.825   1.929 0.104 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.116 0.104 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.872 0.105 1 4
S2 Sulfur diatomic rS=S 1.889   1.996 0.107 1 2
PS phosphorus sulfide rP=S 1.900   2.008 0.108 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.042 0.113 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.892 0.115 1 4
P2 Phosphorus diatomic rP#P 1.893   2.010 0.116 1 2
CCl carbon monochloride rCCl 1.649   1.766 0.117 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.648 0.118 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.415 0.121 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.286 0.122 1 2
O2 Oxygen diatomic rO=O 1.208   1.332 0.125 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.753 0.125 1 2
BrO Bromine monoxide rOBr 1.718   1.844 0.126 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.671 0.126 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.669 0.130 1 5
HOCl hypochlorous acid rClO 1.697 ±0.001 1.836 0.139 1 3
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.575 0.143 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.276 0.146 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.198 0.148 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.230 0.149 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.691 0.154 1 2
IO Iodine monoxide rIO 1.868 ±0.004 2.025 0.157 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.093 0.158 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.255 0.159 1 2
SO Sulfur monoxide rS=O 1.481   1.641 0.160 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.592 0.161 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.591 0.167 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.764 0.168 1 2
O2+ diatomic oxygen cation rOO 1.116   1.286 0.170 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.341 0.175 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.239 0.178 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.246 0.179 1 2
SSO Disulfur monoxide rS=O 1.456   1.638 0.182 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.484 0.182 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.159 0.184 1 2
As4 Arsenic tetramer rAsAs 2.435   2.622 0.187 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.345 0.188 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.909 0.196 1 4
Br2 Bromine diatomic rBrBr 2.281   2.478 0.197 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.823 0.212 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.356 0.220 1 2
CaO Calcium monoxide rOCa 1.822   2.069 0.247 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.240 0.252 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.967 0.253 1 3
SCl sulfur monochloride rSCl 1.975   2.229 0.253 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.852 0.258 1 2
SSO Disulfur monoxide rS=S 1.884   2.166 0.282 2 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.346 0.288 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.909 0.306 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.202 0.310 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.386 0.346 1 3
C4H10O Methyl propyl ether rCH 1.099   1.457 0.358 1 2
325 molecules.