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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/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.809 -0.780 1 2
Na2 Sodium diatomic rNaNa 3.079   2.358 -0.721 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 1.992 -0.538 1 2
NaLi lithium sodium rLiNa 2.889   2.409 -0.480 1 2
C4H10O Methyl propyl ether rCC 1.530   1.096 -0.434 5 13
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.425 -0.350 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.003 -0.349 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.658 -0.228 1 2
GeH germylidene rGeH 1.588   1.409 -0.179 1 2
GeO Germanium monoxide rOGe 1.625   1.447 -0.177 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.757 -0.169 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 1.854 -0.158 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.086 -0.157 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.204 -0.157 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.421 -0.143 1 2
LiOH lithium hydroxide rLiO 1.582   1.442 -0.140 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.041 -0.130 1 2
GeF Germanium monofluoride rFGe 1.745   1.617 -0.128 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.272 -0.119 1 2
MgH magnesium monohydride rMgH 1.730   1.615 -0.114 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.554 -0.112 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.406 -0.108 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.643 -0.093 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.929 -0.092 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.994 -0.083 1 2
LiO lithium oxide rLiO 1.688   1.609 -0.079 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.520 -0.075 1 2
As4 Arsenic tetramer rAsAs 2.435   2.365 -0.070 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.471 -0.064 1 2
F2 Fluorine diatomic rFF 1.412   1.349 -0.063 1 2
SiC silicon monocarbide rCSi 1.722   1.667 -0.055 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.657 -0.052 1 3
P2 Phosphorus diatomic rP#P 1.893   1.841 -0.052 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.702 -0.051 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.651 -0.049 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.462 -0.049 1 2
AlC Aluminum carbide rC=Al 1.955   1.906 -0.049 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.433 -0.047 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.645 -0.047 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.117 -0.046 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.885 -0.044 1 2
B2 Boron diatomic rBB 1.590   1.546 -0.044 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.483 -0.042 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.438 -0.042 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.654 -0.041 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.224 -0.040 1 2
SiH3F monofluorosilane rSiH 1.476   1.436 -0.040 1 3
SiH3Cl chlorosilane rSiH 1.475   1.435 -0.040 1 3
B2H6 Diborane rBH 1.200   1.161 -0.039 1 5
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.611 -0.036 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.431 -0.036 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.095 -0.031 3 7
SiH Silylidyne rSiH 1.520   1.489 -0.031 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.301 -0.025 1 2
BeO beryllium oxide rBe=O 1.331   1.306 -0.025 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.629 -0.025 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.247 -0.025 1 2
BeH beryllium monohydride rBeH 1.343   1.319 -0.024 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.271 -0.023 1 2
SiH2F2 difluorosilane rSiH 1.462   1.439 -0.023 1 4
BH3 boron trihydride rBH 1.190   1.167 -0.023 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.913 -0.021 1 2
H2 Hydrogen diatomic rHH 0.741   0.722 -0.019 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
TeH Telluryl radical rHTe 1.656 ±0.000 1.638 -0.018 1 2
Li2 Lithium diatomic rLiLi 2.673   2.655 -0.018 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.634 -0.017 1 2
H2CS Thioformaldehyde rC=S 1.611   1.594 -0.017 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.460 -0.015 1 2
C9H8 Indene rCC 1.415 ±0.170 1.400 -0.015 1 2
C2H Ethynyl radical rC#C 1.217   1.203 -0.014 1 2
C2H2O2 Ethanedial rCH 1.132   1.118 -0.014 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.723 -0.013 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.542 -0.011 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.095 -0.010 1 7
C2H2 Acetylene rC#C 1.203   1.193 -0.010 1 2
H2Se Hydrogen selenide rSeH 1.460   1.450 -0.010 1 2
FO Oxygen monofluoride rFO 1.354   1.346 -0.008 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.489 -0.008 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.496 -0.008 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.103 -0.008 3 4
CH3CH2CHO Propanal rCH 1.103   1.095 -0.008 1 6
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.453 -0.007 1 2
PH phosphorus monohydride rPH 1.422   1.416 -0.006 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.093 -0.006 1 6
C10H8 Azulene rC:C 1.414   1.408 -0.006 7 9
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
PS phosphorus sulfide rP=S 1.900   1.895 -0.005 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.672 -0.004 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.921 -0.004 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.263 -0.004 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.728 -0.003 1 2
CH3CH2OH Ethanol rCH 1.098   1.095 -0.003 1 6
ICN Cyanogen iodide rCI 1.992 ±0.000 1.991 -0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.095 -0.001 1 5
CH2NH Methanimine rCH 1.103   1.102 -0.001 1 3
C8H8 cubane rCH 1.097   1.097 0.000 1 9
CH2PH Phosphaethene rCH 1.090 ±0.015 1.090 0.000 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.091 0.001 1 4
C10H8 Azulene rC:C 1.405 ±0.001 1.405 0.001 2 9
CrH Chromium hydride rHCr 1.655 ±0.001 1.656 0.001 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.511 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.092 0.001 3 9
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.095 0.001 4 10
C3H8 Propane rCH 1.096   1.098 0.002 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.096 0.003 4 8
CH3CCH propyne rCH 1.096   1.099 0.003 1 5
C4H8 cyclobutane rCH 1.093   1.096 0.003 1 5
BO boron monoxide rB=O 1.205   1.207 0.003 1 2
BH Boron monohydride rBH 1.232   1.235 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.095 0.003 4 11
BN boron nitride rB=N 1.325   1.328 0.003 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.095 0.003 2 7
C10H8 Azulene rC:C 1.398   1.402 0.004 1 3
C2H5I Ethyl iodide rHC 1.093   1.097 0.004 2 6
CH2CO Ketene rCH 1.083   1.087 0.004 1 4
CH3NO nitrosomethane rCH 1.094   1.098 0.004 1 4
CH3CH2CHO Propanal rCH 1.115   1.120 0.005 3 10
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.097 0.005 3 6
PN Phosphorus mononitride rP#N 1.491   1.496 0.005 1 2
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
CH3CHO Acetaldehyde rCH 1.114   1.119 0.005 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.095 0.005 2 5
C4H8 cyclobutane rCH 1.091   1.096 0.005 1 6
CH3NO nitrosomethane rCH 1.092   1.098 0.006 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.095 0.006 4 10
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.095 0.007 4 6
C3H6 Cyclopropane rCH 1.083   1.090 0.007 1 4
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.106 0.007 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.107 0.008 1 6
CH2 Methylene rCH 1.085   1.093 0.008 1 2
CH3CHO Acetaldehyde rCH 1.086   1.095 0.009 2 5
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.546 0.009 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.175 0.009 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.109 0.009 3 8
C3H4 cyclopropene rCH 1.088   1.097 0.009 1 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.091 0.009 2 5
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.353 0.009 2 3
H2CSe Selenoformaldehyde rHC 1.090   1.100 0.010 1 3
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.112 0.010 1 6
C10H8 Azulene rCH 1.080   1.089 0.010 9 17
CH3CH2O Ethoxy radical rCH 1.086   1.096 0.010 1 4
C2 Carbon diatomic rC=C 1.243   1.253 0.010 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.095 0.010 1 5
C10H8 Azulene rCH 1.084   1.094 0.010 4 14
B2H6 Diborane rBH 1.320   1.331 0.011 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.103 0.012 2 5
C2H3 vinyl rCH 1.085   1.097 0.012 2 4
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.867 0.012 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.109 0.013 1 5
CH2CHF Ethene, fluoro- rCH 1.077   1.090 0.013 2 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.549 0.013 1 2
C3H6 Cyclopropane rCC 1.501   1.515 0.014 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.092 0.014 3 8
HS Mercapto radical rSH 1.341   1.355 0.014 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.097 0.014 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.429 0.014 1 2
C2H2 Acetylene rCH 1.063   1.078 0.015 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.957 0.015 1 2
C3H4 cyclopropene rCH 1.072   1.087 0.015 2 4
C10H8 Azulene rCH 1.083   1.098 0.015 5 15
C10H8 Azulene rCH 1.081   1.097 0.015 1 11
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.101 0.015 1 5
CH3CHS Thioacetaldehyde rCH 1.089   1.105 0.016 1 4
CH3CCH propyne rCH 1.060   1.076 0.016 3 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.101 0.016 2 4
C10H8 naphthalene rC:C 1.410   1.427 0.017 2 3
CH3CH2CH2CH3 Butane rCC 1.531   1.548 0.017 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.093 0.017 4 7
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.104 0.018 3 5
CH3CH2CHO Propanal rCC 1.523   1.541 0.018 1 2
BF3 Borane, trifluoro- rBF 1.307   1.325 0.018 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.103 0.018 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.544 0.019 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.272 0.019 1 2
HS- mercapto anion rSH 1.343   1.363 0.019 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.108 0.020 2 7
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.113 0.021 1 3
C3H3NO Oxazole rCH 1.073 ±0.001 1.095 0.021 5 8
CH2CHF Ethene, fluoro- rCH 1.082   1.104 0.022 1 4
Br2 Bromine diatomic rBrBr 2.281   2.304 0.023 1 2
CH3CH2OH Ethanol rCH 1.086   1.109 0.023 2 8
C10H8 Azulene rC:C 1.377   1.400 0.023 5 7
C3H3NO Oxazole rCH 1.075 ±0.001 1.098 0.023 2 6
SiF silicon monofluoride rSiF 1.604   1.629 0.024 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.394 0.025 1 5
LiOH lithium hydroxide rOH 0.969   0.995 0.026 1 3
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.186 0.026 2 3
C3H5 Allyl radical rCH 1.069   1.095 0.026 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.459 0.027 1 2
HS+ sulfur monohydride cation rSH 1.374   1.401 0.027 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.503 0.028 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.357 0.028 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.124 0.028 1 2
CN Cyano radical rC#N 1.172   1.200 0.028 1 2
C3O2 Carbon suboxide rC=C 1.251   1.280 0.029 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.544 0.029 5 6
HOBr Hypobromous acid rBrO 1.834   1.863 0.029 2 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.058 0.029 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.096 0.030 1 4
HO2 Hydroperoxy radical rOO 1.331   1.361 0.030 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.501 0.030 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.161 0.031 1 2
C10H8 Azulene rC:C 1.484   1.515 0.031 7 8
CI4 tetraiodomethane rCI 2.157 ±0.010 2.189 0.032 1 2
C2H Ethynyl radical rCH 1.047   1.078 0.032 1 3
S2 Sulfur diatomic rS=S 1.889   1.922 0.032 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.361 0.032 1 4
CF Fluoromethylidyne rCF 1.276   1.309 0.033 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.526 0.033 2 3
HSSSH trisulfane rSS 2.054 ±0.000 2.087 0.033 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.237 0.034 2 4
C2H2O2 Ethanedial rCC 1.526   1.560 0.034 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.054 0.035 2 6
HCCl Chloromethylene rCH 1.119 ±0.036 1.154 0.036 1 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.394 0.036 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.452 0.037 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.262 0.038 1 2
OCSe Carbonyl selenide rC=O 1.159   1.198 0.039 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.116 0.039 1 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.124 0.040 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.548 0.040 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.630 0.040 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.091 0.041 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.551 0.041 2 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.453 0.042 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.393 0.042 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.490 0.042 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.801 0.042 1 2
CH3CH2CHO Propanal rCC 1.509   1.552 0.043 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.235 0.043 2 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.135 0.044 1 2
CH2CO Ketene rC=O 1.162   1.206 0.044 2 3
SF Monosulfur monofluoride rSF 1.599   1.644 0.045 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.303 0.045 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.174 0.045 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.060 0.046 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.814 0.047 1 4
NH2CONH2 Urea rNH 0.998   1.045 0.047 4 8
CH Methylidyne rCH 1.120   1.167 0.047 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.699 0.047 1 2
SiH3F monofluorosilane rSiF 1.595   1.643 0.048 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.456 0.049 2 3
PO Phosphorus monoxide rP=O 1.476   1.526 0.050 1 2
O2 Oxygen diatomic rO=O 1.208   1.258 0.051 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.084 0.051 1 4
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.119 0.052 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.514 0.052 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.211 0.054 1 2
HClO4 perchloric acid rOH 0.980   1.034 0.054 3 6
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.476 0.055 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 1.028 0.055 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.695 0.055 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.332 0.057 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.119 0.057 1 2
H2O Water rOH 0.958 ±0.000 1.016 0.058 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.025 0.058 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.195 0.059 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.388 0.059 1 3
C3O2 Carbon suboxide rC=O 1.146   1.206 0.060 2 4
HOI Hypoiodous acid rOI 1.994 ±0.000 2.055 0.061 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.064 0.061 1 2
C5H8O Cyclopentanone rCC 1.504   1.565 0.061 2 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.709 0.063 1 2
HOBr Hypobromous acid rOH 0.961   1.025 0.064 1 2
PF2 Phosphorus difluoride rPF 1.579   1.644 0.065 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.218 0.065 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.410 0.065 2 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.563 0.066 1 2
HO2 Hydroperoxy radical rOH 0.971   1.037 0.066 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.983 0.066 1 2
HNO3 Nitric acid rNO 1.406   1.473 0.067 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.663 0.067 2 5
N2 Nitrogen diatomic rN#N 1.098   1.165 0.068 1 2
TeO Tellurium monoxide rO=Te 1.825   1.894 0.069 1 2
N3 azide radical rNN 1.181   1.251 0.070 1 2
OH Hydroxyl radical rOH 0.970   1.040 0.071 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.391 0.071 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.188 0.073 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.620 0.074 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.771 0.074 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.654 0.077 1 5
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.709 0.081 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.374 0.082 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.097 0.084 1 2
SSO Disulfur monoxide rS=S 1.884   1.970 0.085 2 3
SO Sulfur monoxide rS=O 1.481   1.571 0.090 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.867 0.092 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.518 0.094 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.689 0.095 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.544 0.096 5 6
SCl sulfur monochloride rSCl 1.975   2.074 0.099 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.706 0.099 1 2
O2+ diatomic oxygen cation rOO 1.116   1.217 0.101 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.091 0.103 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.286 0.106 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.422 0.107 1 2
NO+ nitric oxide cation rN=O 1.066   1.173 0.108 1 2
BrO Bromine monoxide rOBr 1.718   1.826 0.109 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.169 0.111 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.646 0.112 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.809 0.113 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.714 0.118 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.707 0.121 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.838 0.125 1 4
OH- hydroxide anion rOH 0.964   1.093 0.129 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.917 0.140 1 4
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.224 0.143 1 2
SSO Disulfur monoxide rS=O 1.456   1.600 0.143 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.740 0.144 1 2
HeH+ Helium hydride cation rHHe 0.790   0.946 0.156 1 2
IO Iodine monoxide rIO 1.868 ±0.004 2.027 0.159 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.052 0.161 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.709 0.164 1 4
CFCl chlorofluoromethylene rCCl 1.714   1.881 0.167 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.581 0.168 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.781 0.171 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.714 0.175 1 5
CaC Calcium monocarbide rC#Ca 2.302   2.485 0.183 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.624 0.193 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.239 0.199 1 3
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.178 0.204 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.180 0.245 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.863 0.260 1 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.944 0.271 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.943 0.302 1 3
CaO Calcium monoxide rOCa 1.822   2.157 0.335 1 2
C4H10O Methyl propyl ether rCH 1.099   1.451 0.352 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.819 0.405 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.818 0.414 1 4
334 molecules.