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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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.090 -0.440 5 13
NSe Nitrogen monoselenide rN=Se 1.652   1.610 -0.042 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.741 -0.034 1 2
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.239 -0.026 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.092 -0.025 1 5
C4H8O2 Ethyl acetate rCH 1.105   1.083 -0.022 1 7
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.309 -0.020 1 4
C5H6 Propellane rCC 1.596 ±0.005 1.577 -0.019 2 5
LiOH lithium hydroxide rOH 0.969   0.951 -0.019 1 3
C5H8 Ethenylcyclopropane rCH 1.099   1.081 -0.018 1 6
B2H6 Diborane rBH 1.200   1.183 -0.017 1 5
SiC silicon monocarbide rCSi 1.722   1.706 -0.016 1 2
CH3CH2CHO Propanal rCH 1.103   1.087 -0.016 1 6
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.580 -0.016 1 2
C2H Ethynyl radical rC#C 1.217   1.202 -0.015 1 2
C10H8 Azulene rC:C 1.414   1.400 -0.014 7 9
CH2NH Methanimine rCH 1.103   1.090 -0.013 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.522 -0.013 1 2
C8H8 cubane rCH 1.097   1.085 -0.012 1 9
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.468 -0.012 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.309 -0.012 1 2
F2 Fluorine diatomic rFF 1.412   1.401 -0.011 1 2
B2H6 Diborane rBH 1.320   1.309 -0.011 1 3
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
CH3CH2CHO Propanal rCH 1.105   1.094 -0.011 2 8
HSe Selenium monohydride rSeH 1.475 ±0.010 1.464 -0.011 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.079 -0.011 1 3
C5H6 Propellane rCC 1.525 ±0.002 1.515 -0.010 1 2
CH3CH2OH Ethanol rCH 1.098   1.088 -0.010 1 6
BeH beryllium monohydride rBeH 1.343   1.333 -0.010 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.081 -0.010 3 9
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.082 -0.010 2 7
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
CH2PH Phosphaethene rCH 1.090 ±0.015 1.081 -0.009 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
HS+ sulfur monohydride cation rSH 1.374   1.365 -0.009 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.488 -0.009 1 2
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.082 -0.009 1 3
C2H2O2 Ethanedial rCC 1.526   1.517 -0.009 1 2
CH3CH2CHO Propanal rCH 1.096   1.088 -0.008 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.010 -0.008 2 6
BH Boron monohydride rBH 1.232   1.225 -0.008 1 2
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
CH3CH2CHO Propanal rCC 1.509   1.501 -0.008 2 3
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.095 -0.007 1 6
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.245 -0.007 1 2
HeH+ Helium hydride cation rHHe 0.790   0.782 -0.007 1 2
CH2CO Ketene rCH 1.083   1.075 -0.007 1 4
HOCl hypochlorous acid rOH 0.973 ±0.002 0.966 -0.007 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.022 -0.007 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.501 -0.007 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.508 -0.007 5 6
CH3NO nitrosomethane rCH 1.094   1.087 -0.007 1 4
C5H8 Ethenylcyclopropane rCC 1.475   1.469 -0.006 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.530 -0.006 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.525 -0.006 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.008 -0.006 1 2
C10H8 Azulene rC:C 1.398   1.392 -0.006 1 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.085 -0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.092 -0.006 2 6
LiNH2 lithium amide rLiN 1.736 ±0.003 1.730 -0.006 1 2
CH Methylidyne rCH 1.120   1.114 -0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.087 -0.006 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.089 -0.005 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.077 -0.005 2 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.080 -0.005 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.410 -0.005 1 2
N3 azide radical rNN 1.181   1.176 -0.005 1 2
BrO Bromine monoxide rOBr 1.718   1.713 -0.005 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.086 -0.005 2 5
C3H8 Propane rCH 1.096   1.091 -0.005 1 4
C3H6 Cyclopropane rCH 1.083   1.078 -0.005 1 4
C4H8 cyclobutane rCH 1.093   1.089 -0.005 1 5
CH3CH2CHO Propanal rCC 1.523   1.518 -0.005 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.400 -0.005 2 9
CH3CHS Thioacetaldehyde rCH 1.090   1.085 -0.005 2 5
FO Oxygen monofluoride rFO 1.354   1.350 -0.005 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.288 -0.005 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.095 -0.004 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.095 -0.004 1 6
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.088 -0.004 4 11
C2H2 Acetylene rCH 1.063   1.059 -0.004 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.521 -0.004 1 3
C4H8 cyclobutane rCH 1.091   1.087 -0.004 1 6
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.493 -0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.078 -0.004 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.097 -0.003 3 8
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.093 -0.003 1 5
NaLi lithium sodium rLiNa 2.889   2.886 -0.003 1 2
C3H4 cyclopropene rCH 1.088   1.085 -0.003 1 6
HO2 Hydroperoxy radical rOO 1.331   1.328 -0.003 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.354 -0.003 1 2
CH3NO nitrosomethane rCH 1.092   1.089 -0.003 1 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.221 -0.003 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.177 -0.003 1 3
C10H8 Azulene rCH 1.084   1.081 -0.003 4 14
C3H3NO Oxazole rCH 1.075 ±0.001 1.073 -0.002 4 7
C3H3NO Oxazole rCH 1.073 ±0.001 1.071 -0.002 5 8
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.327 -0.002 1 2
SiH3F monofluorosilane rSiH 1.476   1.474 -0.002 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.265 -0.002 1 2
C10H8 Azulene rCH 1.080   1.078 -0.002 9 17
C2H2+ acetylene cation rCH 1.077 ±0.005 1.075 -0.002 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.152 -0.002 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.073 -0.002 2 6
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.342 -0.002 2 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.752 -0.002 1 2
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.002 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.090 -0.002 3 6
H2 Hydrogen diatomic rHH 0.741   0.740 -0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.088 -0.001 1 4
CH3CCH propyne rCH 1.060   1.059 -0.001 3 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.091 -0.001 1 3
CF Fluoromethylidyne rCF 1.276   1.275 -0.001 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.479 -0.001 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.368 -0.001 1 5
C2H2 Acetylene rC#C 1.203   1.201 -0.001 1 2
BN boron nitride rB=N 1.325   1.324 -0.001 1 2
GeH germylidene rGeH 1.588   1.587 -0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.086 -0.001 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.410 -0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.081 -0.001 1 3
CH3CHO Acetaldehyde rCH 1.086   1.085 -0.001 2 5
OCSe Carbonyl selenide rC=O 1.159   1.158 -0.001 1 2
LiOH lithium hydroxide rLiO 1.582   1.581 -0.001 1 2
CN Cyano radical rC#N 1.172   1.171 0.000 1 2
NO+ nitric oxide cation rN=O 1.066   1.065 0.000 1 2
C3H4 cyclopropene rCH 1.072   1.072 0.000 2 4
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.089 0.000 4 10
HOBr Hypobromous acid rBrO 1.834   1.834 0.000 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.086 0.000 1 5
H2Se Hydrogen selenide rSeH 1.460   1.460 0.000 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.115 0.000 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.449 0.000 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.077 0.000 2 5
CN- cyanide anion rC#N 1.177 ±0.004 1.178 0.001 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.415 0.001 1 2
CH2CO Ketene rC=O 1.162   1.163 0.001 2 3
AsH3 Arsine rAsH 1.511 ±0.000 1.511 0.001 1 2
CH3CH2OH Ethanol rCH 1.088   1.089 0.001 1 5
N2 Nitrogen diatomic rN#N 1.098   1.098 0.001 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.086 0.001 2 4
C10H8 naphthalene rC:C 1.410   1.411 0.001 2 3
CHONH2 formamide rNH 1.001   1.002 0.001 3 6
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.089 0.001 4 6
C10H8 Azulene rCH 1.081   1.083 0.001 1 11
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.079 0.001 3 8
PH phosphorus monohydride rPH 1.422   1.424 0.001 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.094 0.001 1 3
C10H8 Azulene rCH 1.083   1.084 0.001 5 15
HS- mercapto anion rSH 1.343   1.345 0.002 1 2
MgH magnesium monohydride rMgH 1.730   1.731 0.002 1 2
OH Hydroxyl radical rOH 0.970   0.971 0.002 1 2
OH- hydroxide anion rOH 0.964   0.966 0.002 1 2
C3H6 Cyclopropane rCC 1.501   1.503 0.002 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.130 0.002 1 2
H2CS Thioformaldehyde rC=S 1.611   1.613 0.002 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.423 0.002 1 2
LiO lithium oxide rLiO 1.688   1.690 0.002 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.711 0.002 1 3
HS Mercapto radical rSH 1.341   1.343 0.002 1 2
H2O Water rOH 0.958 ±0.000 0.960 0.002 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.086 0.002 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.024 0.003 1 2
HO2 Hydroperoxy radical rOH 0.971   0.974 0.003 1 3
C2H3 vinyl rCH 1.085   1.088 0.003 2 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.173 0.003 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.496 0.003 2 3
CHONH2 formamide rNH 1.001   1.005 0.004 3 5
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.464 0.004 1 2
BO boron monoxide rB=O 1.205   1.208 0.004 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.278 0.004 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.349 0.004 2 3
SiH Silylidyne rSiH 1.520   1.524 0.004 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.208 0.005 2 4
HCl+ hydrogen chloride cation rHCl 1.315   1.319 0.005 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.700 0.005 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.922 0.005 1 2
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
SiH2F2 difluorosilane rSiH 1.462   1.466 0.005 1 4
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.652 0.005 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.558 0.005 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.678 0.005 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.520 0.005 1 3
SiH+ silicon monohydride cation rSiH 1.504   1.509 0.005 1 2
HNO3 Nitric acid rNO 1.406   1.411 0.005 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.703 0.005 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.083 0.006 1 2
O2+ diatomic oxygen cation rOO 1.116   1.122 0.006 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.698 0.006 1 2
As4 Arsenic tetramer rAsAs 2.435   2.441 0.006 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.661 0.006 1 2
O2 Oxygen diatomic rO=O 1.208   1.214 0.006 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.265 0.007 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.932 0.007 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.683 0.007 1 2
CH3CH2OH Ethanol rCH 1.086   1.093 0.007 2 8
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.767 0.008 1 2
C10H8 Azulene rC:C 1.484   1.492 0.008 7 8
CuH Copper monohydride rCuH 1.463   1.471 0.008 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.165 0.008 1 2
C10H8 Azulene rC:C 1.377   1.386 0.008 5 7
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.416 0.009 2 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.337 0.009 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.776 0.009 1 4
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.360 0.010 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.944 0.010 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.574 0.010 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.788 0.011 1 4
C2 Carbon diatomic rC=C 1.243   1.254 0.012 1 2
PN Phosphorus mononitride rP#N 1.491   1.503 0.012 1 2
PS phosphorus sulfide rP=S 1.900   1.912 0.012 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.652 0.013 1 2
C2H Ethynyl radical rCH 1.047   1.059 0.013 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.868 0.013 1 2
B2 Boron diatomic rBB 1.590   1.603 0.013 1 2
P2 Phosphorus diatomic rP#P 1.893   1.907 0.013 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.624 0.013 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.590 0.013 1 5
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.286 0.014 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.621 0.014 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.375 0.014 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.476 0.014 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.745 0.014 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.751 0.015 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.027 0.015 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.644 0.016 1 2
GeO Germanium monoxide rOGe 1.625   1.640 0.016 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.182 0.016 1 2
SF Monosulfur monofluoride rSF 1.599   1.616 0.016 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.942 0.016 1 2
AlC Aluminum carbide rC=Al 1.955   1.972 0.017 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.441 0.017 1 2
GeF Germanium monofluoride rFGe 1.745   1.762 0.017 1 2
Br2 Bromine diatomic rBrBr 2.281   2.298 0.017 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.682 0.017 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.527 0.017 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.947 0.018 1 2
PO Phosphorus monoxide rP=O 1.476   1.494 0.018 1 2
C3O2 Carbon suboxide rC=O 1.146   1.164 0.018 2 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.793 0.018 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.154 0.018 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.552 0.018 1 2
SiH3F monofluorosilane rSiF 1.595   1.613 0.019 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.070 0.019 1 2
C5H8O Cyclopentanone rCC 1.504   1.524 0.020 2 3
PF2 Phosphorus difluoride rPF 1.579   1.599 0.020 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.184 0.021 1 2
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
SO Sulfur monoxide rS=O 1.481   1.503 0.021 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.055 0.022 1 4
SiF silicon monofluoride rSiF 1.604   1.626 0.022 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.374 0.022 1 2
S2 Sulfur diatomic rS=S 1.889   1.911 0.022 1 2
SCl sulfur monochloride rSCl 1.975   1.997 0.022 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.553 0.023 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.568 0.023 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.619 0.023 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.011 0.024 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.085 0.024 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.614 0.024 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.120 0.025 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.680 0.025 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.917 0.025 1 2
SSO Disulfur monoxide rS=O 1.456   1.482 0.025 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.566 0.027 1 5
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.673 0.027 1 2
SSO Disulfur monoxide rS=S 1.884   1.911 0.027 2 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.458 0.027 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.095 0.028 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.496 0.029 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.110 0.029 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.160 0.030 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.091 0.032 1 3
AlBr Aluminum monobromide rAlBr 2.295   2.328 0.033 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.751 0.037 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.755 0.042 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.650 0.047 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.508 0.060 5 6
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.279 0.239 1 3
C4H10O Methyl propyl ether rCH 1.099   1.410 0.311 1 2
284 molecules.