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Average Bond Length Differences by Model Chemistry

Calculated at PBEPBEultrafine/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.104 -0.426 5 13
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.225 -0.040 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.099 -0.027 3 7
ScH Scandium monohydride rScH 1.775 ±0.000 1.754 -0.021 1 2
C2H2O2 Ethanedial rCH 1.132   1.119 -0.013 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.699 -0.010 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.107 -0.010 1 5
C5H6 Propellane rCC 1.596 ±0.005 1.587 -0.009 2 5
C4H8O2 Ethyl acetate rCH 1.105   1.097 -0.008 1 7
LiOH lithium hydroxide rOH 0.969   0.962 -0.007 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.750 -0.003 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.096 -0.003 1 6
CrH Chromium hydride rHCr 1.655 ±0.001 1.653 -0.002 1 2
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.328 -0.001 1 4
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.692 -0.001 1 2
C10H8 Azulene rC:C 1.414   1.414 0.000 7 9
C5H6 Propellane rCC 1.525 ±0.002 1.525 0.000 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.475 0.000 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.535 0.000 1 2
B2H6 Diborane rBH 1.200   1.200 0.000 1 5
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.696 0.001 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.323 0.002 1 2
CH3CH2CHO Propanal rCC 1.509   1.512 0.003 2 3
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
C8H8 cubane rCH 1.097   1.100 0.003 1 9
C4H8O2 Ethyl acetate rCC 1.515   1.518 0.003 5 6
B2H6 Diborane rBH 1.320   1.324 0.004 1 3
CH2 Methylene rCH 1.085   1.089 0.004 1 2
CH3CH2OH Ethanol rCH 1.098   1.102 0.004 1 6
C2H2O2 Ethanedial rCC 1.526   1.530 0.004 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.512 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.419 0.004 1 2
CH3CH2CHO Propanal rCH 1.105   1.109 0.004 2 8
CH2CHCH2CH3 1-Butene rCC 1.536   1.541 0.005 1 2
CH2NH Methanimine rCH 1.103   1.108 0.005 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.034 0.005 1 2
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.096 0.005 3 9
CH3NH2 methyl amine rNH 1.018 ±0.001 1.023 0.005 2 6
CH3CH2CH2CH3 Butane rCC 1.531   1.536 0.005 1 2
HeH+ Helium hydride cation rHHe 0.790   0.795 0.005 1 2
CH3CH2CHO Propanal rCH 1.096   1.101 0.005 1 5
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.098 0.006 2 7
C2H Ethynyl radical rC#C 1.217   1.222 0.006 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.504 0.007 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.299 0.007 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.949 0.007 1 2
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.684 0.007 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.098 0.007 1 3
NSe Nitrogen monoselenide rN=Se 1.652   1.660 0.008 1 2
CH2CO Ketene rCH 1.083   1.090 0.008 1 4
As4 Arsenic tetramer rAsAs 2.435   2.443 0.008 1 2
C10H8 Azulene rC:C 1.398   1.406 0.008 1 3
C10H8 Azulene rC:C 1.405 ±0.001 1.413 0.008 2 9
CH3NO nitrosomethane rCH 1.094   1.102 0.008 1 4
C3H3NO Oxazole rCO 1.370 ±0.002 1.378 0.008 1 5
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.518 0.008 2 3
H2 Hydrogen diatomic rHH 0.741   0.750 0.008 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.101 0.008 4 8
HOCl hypochlorous acid rOH 0.973 ±0.002 0.982 0.008 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.539 0.009 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.103 0.009 4 10
CH3CHS Thioacetaldehyde rCH 1.098   1.107 0.009 2 6
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.420 0.009 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.489 0.009 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.091 0.009 2 5
CH3CH2CHO Propanal rCH 1.115   1.124 0.009 3 10
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.111 0.009 1 6
H2Se Hydrogen selenide rSeH 1.460   1.469 0.009 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.099 0.009 2 5
HS+ sulfur monohydride cation rSH 1.374   1.384 0.010 1 2
CH3CHO Acetaldehyde rCH 1.114   1.124 0.010 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.102 0.010 4 11
C3H8 Propane rCH 1.096   1.106 0.010 1 4
C3H3NO Oxazole rCO 1.357 ±0.003 1.367 0.010 1 2
C4H8 cyclobutane rCH 1.093   1.104 0.010 1 5
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.101 0.010 1 2
C3H6 Cyclopropane rCH 1.083   1.094 0.011 1 4
C2H2 Acetylene rCH 1.063   1.074 0.011 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.102 0.011 2 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.096 0.011 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.264 0.011 1 2
HO2 Hydroperoxy radical rOO 1.331   1.342 0.012 1 2
C4H8 cyclobutane rCH 1.091   1.103 0.012 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.111 0.012 2 6
C10H8 Azulene rCH 1.084   1.096 0.012 4 14
C10H8 Azulene rCH 1.080   1.091 0.012 9 17
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.111 0.012 1 6
CH2CHF Ethene, fluoro- rCH 1.082   1.094 0.012 1 4
C10H8 naphthalene rC:C 1.410   1.422 0.012 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
CH3NO nitrosomethane rCH 1.092   1.104 0.012 1 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.104 0.012 3 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.427 0.013 1 2
CH4 Methane rCH 1.087 ±0.001 1.100 0.013 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.086 0.013 5 8
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.113 0.013 3 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.088 0.013 2 6
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.109 0.013 1 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.088 0.013 4 7
HNCNH diiminomethane rC=N 1.224 ±0.001 1.238 0.013 1 2
CN Cyano radical rC#N 1.172   1.185 0.013 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.524 0.013 1 2
CH3CHO Acetaldehyde rCH 1.086   1.099 0.013 2 5
CH3CCH propyne rCH 1.060   1.073 0.013 3 4
C3H4 cyclopropene rCH 1.088   1.102 0.014 1 6
C3H6 Cyclopropane rCC 1.501   1.515 0.014 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.103 0.014 4 10
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.194 0.014 1 3
OH- hydroxide anion rOH 0.964   0.978 0.014 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.687 0.014 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.462 0.014 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.096 0.014 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.435 0.014 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.029 0.014 1 2
N3 azide radical rNN 1.181   1.195 0.014 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.091 0.015 1 3
CH3CH2OH Ethanol rCH 1.088   1.103 0.015 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.101 0.015 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.107 0.015 1 3
H2O Water rOH 0.958 ±0.000 0.973 0.015 1 2
BN boron nitride rB=N 1.325   1.340 0.015 1 2
F2 Fluorine diatomic rFF 1.412   1.427 0.015 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.092 0.015 2 5
C3H4 cyclopropene rCH 1.072   1.087 0.015 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.103 0.015 4 6
NO Nitric oxide rN=O 1.154 ±0.000 1.169 0.015 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.100 0.015 2 4
C10H8 Azulene rCH 1.083   1.098 0.016 5 15
C10H8 Azulene rCH 1.081   1.097 0.016 1 11
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.094 0.016 3 8
CH3CHS Thioacetaldehyde rCH 1.089   1.105 0.016 1 4
C2H2 Acetylene rC#C 1.203   1.219 0.016 1 2
H2CS Thioformaldehyde rC=S 1.611   1.627 0.016 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.570 0.017 1 2
FO Oxygen monofluoride rFO 1.354   1.371 0.017 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.346 0.017 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.497 0.017 1 2
BO boron monoxide rB=O 1.205   1.222 0.017 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.195 0.018 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.134 0.018 1 2
SiH3F monofluorosilane rSiH 1.476   1.495 0.018 1 3
N2 Nitrogen diatomic rN#N 1.098   1.116 0.018 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.112 0.019 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.363 0.019 2 3
SiH3Cl chlorosilane rSiH 1.475   1.494 0.019 1 3
GeH germylidene rGeH 1.588   1.607 0.019 1 2
OH Hydroxyl radical rOH 0.970   0.988 0.019 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.936 0.019 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.103 0.019 1 2
OCSe Carbonyl selenide rC=O 1.159   1.178 0.019 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.294 0.019 1 2
C2H3 vinyl rCH 1.085   1.104 0.019 2 4
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.031 0.019 1 2
NO+ nitric oxide cation rN=O 1.066   1.085 0.019 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.277 0.019 1 2
C10H8 Azulene rC:C 1.484   1.504 0.020 7 8
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.372 0.020 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.427 0.020 2 3
BeH beryllium monohydride rBeH 1.343   1.362 0.020 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.334 0.020 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.365 0.020 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.148 0.020 1 2
CH2CO Ketene rC=O 1.162   1.182 0.020 2 3
PN Phosphorus mononitride rP#N 1.491   1.511 0.020 1 2
HS- mercapto anion rSH 1.343   1.364 0.021 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.946 0.021 1 4
HS Mercapto radical rSH 1.341   1.362 0.021 1 2
O2 Oxygen diatomic rO=O 1.208   1.229 0.021 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.668 0.021 1 2
HO2 Hydroperoxy radical rOH 0.971   0.992 0.021 1 3
C4H8O2 Ethyl acetate rC=O 1.203   1.224 0.021 2 4
CH Methylidyne rCH 1.120   1.142 0.022 1 2
C10H8 Azulene rC:C 1.377   1.399 0.022 5 7
BF Boron monofluoride rBF 1.267 ±0.000 1.289 0.022 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.618 0.022 1 2
C2 Carbon diatomic rC=C 1.243   1.265 0.023 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.759 0.023 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.957 0.023 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.538 0.024 1 3
CH3CH2OH Ethanol rCH 1.086   1.110 0.024 2 8
PH phosphorus monohydride rPH 1.422   1.446 0.024 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.549 0.024 1 3
BF3 Borane, trifluoro- rBF 1.307   1.331 0.024 1 2
BH Boron monohydride rBH 1.232   1.257 0.024 1 2
CF Fluoromethylidyne rCF 1.276   1.301 0.025 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.792 0.025 1 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.486 0.026 1 2
SiH2F2 difluorosilane rSiH 1.462   1.487 0.026 1 4
NaLi lithium sodium rLiNa 2.889   2.916 0.027 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.953 0.027 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.379 0.028 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.525 0.028 1 2
C2H Ethynyl radical rCH 1.047   1.076 0.029 1 3
C3H5 Allyl radical rCH 1.069   1.098 0.029 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.358 0.030 1 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.670 0.030 1 2
LiOH lithium hydroxide rLiO 1.582   1.612 0.030 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.201 0.031 1 2
C5H8O Cyclopentanone rCC 1.504   1.535 0.031 2 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.197 0.031 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.189 0.032 1 2
SiH Silylidyne rSiH 1.520   1.552 0.032 1 2
AlC Aluminum carbide rC=Al 1.955   1.988 0.033 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.111 0.033 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.537 0.033 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.084 0.033 1 2
PS phosphorus sulfide rP=S 1.900   1.934 0.034 1 2
C3O2 Carbon suboxide rC=C 1.251   1.285 0.034 1 2
LiO lithium oxide rLiO 1.688   1.723 0.035 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.964 0.035 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.599 0.035 1 2
Br2 Bromine diatomic rBrBr 2.281   2.316 0.035 1 2
BrO Bromine monoxide rOBr 1.718   1.753 0.035 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.396 0.036 1 2
B2 Boron diatomic rBB 1.590   1.626 0.036 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.546 0.036 1 2
MgH magnesium monohydride rMgH 1.730   1.766 0.036 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.631 0.036 1 2
C3O2 Carbon suboxide rC=O 1.146   1.182 0.036 2 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.644 0.037 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.499 0.037 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.332 0.037 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.309 0.037 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.201 0.037 1 2
HNO3 Nitric acid rNO 1.406   1.443 0.037 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.070 0.037 1 4
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.133 0.037 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.462 0.038 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.736 0.039 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.650 0.039 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.061 0.040 1 2
PO Phosphorus monoxide rP=O 1.476   1.516 0.040 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.818 0.041 1 4
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.896 0.041 1 2
GeO Germanium monoxide rOGe 1.625   1.667 0.042 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.779 0.043 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.180 0.044 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.621 0.044 1 5
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.106 0.044 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.289 0.046 1 2
S2 Sulfur diatomic rS=S 1.889   1.936 0.047 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.806 0.047 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.115 0.048 1 2
SCl sulfur monochloride rSCl 1.975   2.024 0.048 1 2
SiH3F monofluorosilane rSiF 1.595   1.644 0.050 1 2
SO Sulfur monoxide rS=O 1.481   1.531 0.050 1 2
SSO Disulfur monoxide rS=O 1.456   1.507 0.051 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.783 0.052 1 2
SSO Disulfur monoxide rS=S 1.884   1.936 0.052 2 3
GeF Germanium monofluoride rFGe 1.745   1.798 0.053 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.682 0.053 1 2
SF Monosulfur monofluoride rSF 1.599   1.653 0.054 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.710 0.055 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.486 0.055 1 2
SiF silicon monofluoride rSiF 1.604   1.661 0.056 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.591 0.057 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.045 0.057 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.948 0.057 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.116 0.058 1 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.723 0.058 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.833 0.059 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.650 0.060 1 2
PF2 Phosphorus difluoride rPF 1.579   1.640 0.061 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.529 0.062 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.778 0.064 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.712 0.066 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.662 0.066 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.518 0.070 5 6
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.621 0.076 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.623 0.084 1 5
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.803 0.090 1 4
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.176 0.095 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.725 0.122 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.716 0.122 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.455 0.153 1 2
CaO Calcium monoxide rOCa 1.822   2.060 0.238 1 2
C4H10O Methyl propyl ether rCH 1.099   1.419 0.320 1 2
281 molecules.