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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 QCISD(T)/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.108 -0.422 5 13
CaO Calcium monoxide rOCa 1.822   1.696 -0.126 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.102 -0.024 3 7
C2H2O2 Ethanedial rCH 1.132   1.120 -0.012 1 3
LiOH lithium hydroxide rOH 0.969   0.958 -0.011 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.319 -0.010 1 4
HF+ hydrogen fluoride cation rHF 1.014   1.007 -0.007 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.110 -0.007 1 5
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.105 -0.006 3 4
C4H8O2 Ethyl acetate rCH 1.105   1.101 -0.004 1 7
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.317 -0.004 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.544 -0.002 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.290 -0.002 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.414 -0.001 1 2
HClO4 perchloric acid rOH 0.980   0.980 0.000 3 6
C5H8 Ethenylcyclopropane rCH 1.099   1.099 0.000 1 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.480 0.000 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.974 0.000 1 2
HeH+ Helium hydride cation rHHe 0.790   0.790 0.000 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.476 0.001 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.423 0.002 1 2
CH3CH2CHO Propanal rCH 1.103   1.105 0.002 1 6
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.920 0.003 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.474 0.003 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.032 0.003 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.003 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.538 0.004 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.085 0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.106 0.004 1 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.541 0.005 1 2
C2H2O2 Ethanedial rCC 1.526   1.531 0.005 1 2
B2H6 Diborane rBH 1.200   1.206 0.006 1 5
NH2F monofluoroamine rNF 1.433   1.439 0.006 1 2
CH3CH2CHO Propanal rCH 1.105   1.111 0.006 2 8
CH2NH Methanimine rCH 1.103   1.109 0.006 1 3
HS+ sulfur monohydride cation rSH 1.374   1.380 0.006 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.537 0.006 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.522 0.007 5 6
HBr+ hydrogen bromide cation rHBr 1.448   1.455 0.007 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.365 0.007 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.933 0.007 1 2
HO2 Hydroperoxy radical rOH 0.971   0.979 0.008 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.026 0.008 2 6
H2O Water rOH 0.958 ±0.000 0.966 0.009 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.517 0.009 1 2
CH3CH2CHO Propanal rCC 1.523   1.532 0.009 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.378 0.009 1 5
C5H6 Propellane rCC 1.525 ±0.002 1.534 0.009 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.100 0.009 3 9
CH3CCH propyne rCH 1.096   1.105 0.009 1 5
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.534 0.009 1 3
CH3CH2CHO Propanal rCH 1.096   1.105 0.009 1 5
CH3CH2CHO Propanal rCH 1.115   1.124 0.009 3 10
O2 Oxygen diatomic rO=O 1.208   1.217 0.009 1 2
SiH3F monofluorosilane rSiH 1.476   1.486 0.009 1 3
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.101 0.009 2 7
HBr hydrogen bromide rHBr 1.414 ±0.000 1.424 0.010 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.100 0.010 1 3
CH2CO Ketene rCH 1.083   1.092 0.010 1 4
O2+ diatomic oxygen cation rOO 1.116   1.126 0.010 1 2
H2Se Hydrogen selenide rSeH 1.460   1.470 0.010 1 2
DO Hydroxyl-d rDO 0.970   0.980 0.010 1 2
OH Hydroxyl radical rOH 0.970   0.980 0.010 1 2
CH3NO nitrosomethane rCH 1.094   1.104 0.010 1 4
HCCl Chloromethylene rCH 1.119 ±0.036 1.129 0.011 1 3
CH3CHO Acetaldehyde rCH 1.114   1.125 0.011 1 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.191 0.011 1 3
CH2 Methylene rCH 1.085   1.096 0.011 1 2
OCSe Carbonyl selenide rC=O 1.159   1.170 0.011 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.362 0.011 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.101 0.011 1 4
SiH3Cl chlorosilane rSiH 1.475   1.486 0.011 1 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.102 0.011 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.491 0.011 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.355 0.011 2 3
HNO3 Nitric acid rNO 1.406   1.417 0.011 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.684 0.011 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.479 0.012 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.102 0.012 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.105 0.012 4 8
CH3CH2CHO Propanal rCC 1.509   1.521 0.012 2 3
C4H8O2 Ethyl acetate rC=O 1.203   1.215 0.012 2 4
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.419 0.012 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.106 0.012 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.094 0.013 2 5
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.339 0.013 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.341 0.013 1 3
HOBr Hypobromous acid rOH 0.961   0.974 0.013 1 2
HO2 Hydroperoxy radical rOO 1.331   1.344 0.013 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.523 0.013 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.105 0.013 4 11
HCl+ hydrogen chloride cation rHCl 1.315   1.328 0.013 1 2
CH3NO nitrosomethane rCH 1.092   1.106 0.014 1 5
C3H6 Cyclopropane rCH 1.083   1.097 0.014 1 4
AsH3 Arsine rAsH 1.511 ±0.000 1.525 0.014 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.789 0.014 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.168 0.014 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.186 0.014 1 2
NO+ nitric oxide cation rN=O 1.066   1.080 0.014 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.113 0.014 1 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.105 0.014 2 5
GeH germylidene rGeH 1.588   1.602 0.014 1 2
B2H6 Diborane rBH 1.320   1.334 0.014 1 3
AlH aluminum monohydride rAlH 1.648   1.662 0.015 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.100 0.015 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.490 0.015 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.115 0.015 3 8
SiH2F2 difluorosilane rSiH 1.462   1.477 0.015 1 4
MgH magnesium monohydride rMgH 1.730   1.745 0.015 1 2
CH2CO Ketene rC=O 1.162   1.177 0.015 2 3
CH2CHF Ethene, fluoro- rCH 1.082   1.097 0.015 1 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.207 0.015 2 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.108 0.016 3 6
C3H4 cyclopropene rCH 1.088   1.104 0.016 1 6
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.290 0.016 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.290 0.016 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.089 0.016 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.091 0.016 4 7
C3H3NO Oxazole rCH 1.075 ±0.001 1.091 0.016 2 6
C2H2 Acetylene rCH 1.063   1.079 0.016 1 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.345 0.016 1 2
BeH beryllium monohydride rBeH 1.343   1.359 0.016 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.361 0.016 2 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.476 0.016 1 2
CH4 Methane rCH 1.087 ±0.001 1.104 0.017 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.113 0.017 1 5
SiH+ silicon monohydride cation rSiH 1.504   1.521 0.017 1 2
N3 azide radical rNN 1.181   1.198 0.017 1 2
CH3CHO Acetaldehyde rCH 1.086   1.103 0.017 2 5
C2H Ethynyl radical rC#C 1.217   1.234 0.017 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.106 0.017 4 10
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.132 0.017 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.109 0.017 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.770 0.017 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.146 0.017 1 2
BO boron monoxide rB=O 1.205   1.222 0.018 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.104 0.018 1 5
HS Mercapto radical rSH 1.341   1.359 0.018 1 2
CF Fluoromethylidyne rCF 1.276   1.294 0.018 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.106 0.018 4 6
DS Mercapto-d rSD 1.341   1.359 0.018 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.095 0.018 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.101 0.019 1 3
BH3 boron trihydride rBH 1.190   1.209 0.019 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.096 0.019 2 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.953 0.019 1 2
CH3CCH propyne rCH 1.060   1.079 0.019 3 4
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.534 0.019 1 3
C3H4 cyclopropene rCH 1.072   1.091 0.019 2 4
D2 Deuterium diatomic rDD 0.742   0.761 0.019 1 2
HD Deuterium hydride rDH 0.741   0.761 0.019 1 2
H2 Hydrogen diatomic rHH 0.741   0.761 0.020 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.962 0.020 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.098 0.020 3 8
NH Imidogen rNH 1.036   1.056 0.020 1 2
C3H6 Cyclopropane rCC 1.501   1.521 0.020 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.731 0.020 1 5
CH2CHCH2CH3 1-Butene rCC 1.493   1.513 0.020 2 3
LiOH lithium hydroxide rLiO 1.582   1.602 0.020 1 2
SiH Silylidyne rSiH 1.520   1.540 0.020 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.113 0.020 1 3
CH3CH2O Ethoxy radical rCH 1.085   1.106 0.021 1 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.273 0.021 1 2
C2H3 vinyl rCH 1.085   1.106 0.021 2 4
CH3CH2O Ethoxy radical rCH 1.086   1.107 0.021 1 4
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.953 0.021 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.788 0.021 1 4
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.107 0.021 3 5
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.105 0.021 1 2
BF3 Borane, trifluoro- rBF 1.307   1.328 0.021 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.246 0.021 1 2
PH phosphorus monohydride rPH 1.422   1.444 0.022 1 2
N2 Nitrogen diatomic rN#N 1.098   1.119 0.022 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.947 0.022 1 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.758 0.022 1 2
NH2CONH2 Urea rNH 0.998   1.020 0.022 4 8
C10H8 naphthalene rC:C 1.410   1.432 0.022 2 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.718 0.023 1 3
BeO beryllium oxide rBe=O 1.331   1.354 0.023 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.797 0.023 1 2
OH- hydroxide anion rOH 0.964   0.987 0.023 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.732 0.023 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.715 0.023 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.200 0.023 1 2
HS- mercapto anion rSH 1.343   1.367 0.024 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.618 0.024 1 2
BH Boron monohydride rBH 1.232   1.256 0.024 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.620 0.024 2 5
CH Methylidyne rCH 1.120   1.144 0.024 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.676 0.024 1 2
H2CS Thioformaldehyde rC=S 1.611   1.636 0.025 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.522 0.025 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.579 0.026 1 2
C2H2 Acetylene rC#C 1.203   1.229 0.026 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.590 0.026 1 2
BN boron nitride rB=N 1.325   1.351 0.026 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.805 0.028 1 4
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.293 0.028 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.301 0.029 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.117 0.029 2 7
BF Boron monofluoride rBF 1.267 ±0.000 1.296 0.030 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.470 0.030 1 2
FO Oxygen monofluoride rFO 1.354   1.385 0.030 1 2
C3O2 Carbon suboxide rC=O 1.146   1.177 0.031 2 4
SiC silicon monocarbide rCSi 1.722   1.753 0.031 1 2
C2 Carbon diatomic rC=C 1.243   1.273 0.031 1 2
C3H5 Allyl radical rCH 1.069   1.101 0.032 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.708 0.032 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.729 0.032 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.764 0.033 1 2
C2H Ethynyl radical rCH 1.047   1.080 0.033 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.200 0.034 1 2
PN Phosphorus mononitride rP#N 1.491   1.526 0.035 1 2
GeF Germanium monofluoride rFGe 1.745   1.780 0.035 1 2
CS carbon monosulfide rC#S 1.535   1.570 0.035 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.114 0.036 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.924 0.037 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.689 0.038 1 2
GeO Germanium monoxide rOGe 1.625   1.662 0.038 1 2
As4 Arsenic tetramer rAsAs 2.435   2.473 0.038 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.744 0.038 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.645 0.038 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.481 0.038 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.195 0.038 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.391 0.039 1 2
As2 Arsenic diatomic rAs#As 2.103   2.141 0.039 1 2
C5H8O Cyclopentanone rCC 1.504   1.543 0.039 2 3
LiO lithium oxide rLiO 1.688   1.728 0.040 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.680 0.041 1 2
B2 Boron diatomic rBB 1.590   1.631 0.041 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.092 0.041 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.054 0.041 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.205 0.042 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.688 0.042 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.778 0.042 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.404 0.043 1 2
C3O2 Carbon suboxide rC=C 1.251   1.294 0.043 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.077 0.044 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.542 0.045 1 2
P2 Phosphorus diatomic rP#P 1.893   1.939 0.045 1 2
F2 Fluorine diatomic rFF 1.412   1.457 0.045 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.976 0.046 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.712 0.046 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.460 0.048 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.873 0.048 1 2
PO Phosphorus monoxide rP=O 1.476   1.525 0.049 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.904 0.049 1 2
PS phosphorus sulfide rP=S 1.900   1.949 0.049 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.559 0.049 1 2
AlC Aluminum carbide rC=Al 1.955   2.004 0.049 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.646 0.050 1 3
S2 Sulfur diatomic rS=S 1.889   1.940 0.050 1 2
Si2 Silicon diatomic rSiSi 2.246   2.297 0.051 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.118 0.051 1 2
HOBr Hypobromous acid rBrO 1.834   1.886 0.052 2 3
CaH Calcium monohydride rCaH 2.003 ±0.000 2.054 0.052 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.467 0.053 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.114 0.053 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.709 0.053 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.751 0.053 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.183 0.053 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.484 0.053 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.109 0.055 1 2
SO Sulfur monoxide rS=O 1.481   1.536 0.055 1 2
Li2 Lithium diatomic rLiLi 2.673   2.728 0.055 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.711 0.057 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.653 0.057 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.771 0.058 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.588 0.058 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.818 0.059 1 2
SSO Disulfur monoxide rS=O 1.456   1.516 0.059 1 2
SiH3F monofluorosilane rSiF 1.595   1.654 0.060 1 2
SF Monosulfur monofluoride rSF 1.599   1.660 0.060 1 2
Br2 Bromine diatomic rBrBr 2.281   2.342 0.061 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.074 0.061 1 2
PF2 Phosphorus difluoride rPF 1.579   1.641 0.062 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.232 0.062 1 2
AlN Aluminum nitride rN#Al 1.786   1.848 0.062 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.199 0.063 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.608 0.063 1 4
CFCl chlorofluoromethylene rCCl 1.714   1.777 0.063 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.084 0.063 1 2
PO- phosphorus monoxide anion rOP 1.540   1.605 0.065 1 2
SCl sulfur monochloride rSCl 1.975   2.040 0.065 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.605 0.066 1 5
SiF silicon monofluoride rSiF 1.604   1.671 0.066 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.657 0.067 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.055 0.067 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.695 0.067 1 2
SSO Disulfur monoxide rS=S 1.884   1.952 0.067 2 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.654 0.068 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.572 0.071 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.477 0.073 1 4
C4H8O2 Ethyl acetate rCO 1.448   1.522 0.074 5 6
NaLi lithium sodium rLiNa 2.889   2.968 0.079 1 2
BrO Bromine monoxide rOBr 1.718   1.798 0.080 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.727 0.086 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.719 0.116 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.314 0.274 1 3
C4H10O Methyl propyl ether rCH 1.099   1.414 0.315 1 2
300 molecules.