National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2=FULL/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.622 -0.123 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.943 -0.109 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.831 -0.095 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.983 -0.094 1 2
CuH Copper monohydride rHCu 1.463   1.395 -0.068 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.087 -0.043 2 7
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.456 -0.042 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.461 -0.041 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.530 -0.033 1 2
CN Cyano radical rC#N 1.172   1.141 -0.031 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.216 -0.030 1 2
C2H Ethynyl radical rC#C 1.217   1.187 -0.030 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.146 -0.026 1 2
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.092 -0.019 3 4
SH+ sulfur monohydride cation rHS 1.374   1.356 -0.019 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.416 -0.019 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.528 -0.018 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.137 -0.017 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.759 -0.017 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.099 -0.016 2 6
BH+ boron monohydride cation rHB 1.215   1.199 -0.016 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.760 -0.014 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.077 -0.013 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.548 -0.012 3 5
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.471 -0.009 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.283 -0.009 1 2
B2H6 Diborane rBH 1.200   1.193 -0.007 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.529 -0.007 1 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
SiH+ silicon monohydride cation rHSi 1.504   1.499 -0.005 1 2
CH2 Methylene rCH 1.085   1.080 -0.005 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.110 -0.005 1 2
C9H8 Indene rCC 1.415 ±0.170 1.410 -0.005 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.310 -0.004 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.096 -0.004 5 11
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 3
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.087 -0.003 1 4
C6H8 1,3-Cyclohexadiene rCH 1.090   1.087 -0.003 1 7
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.128 -0.003 1 2
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
C6H12 Cyclohexane rCH 1.101   1.099 -0.002 1 7
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.644 -0.002 1 2
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
CH3ONO Methyl nitrite rCH 1.090   1.088 -0.002 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.031 -0.002 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.085 -0.001 3 7
LiO lithium oxide rLiO 1.688   1.687 -0.001 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.094 -0.001 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.094 -0.001 2 6
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.345 -0.000 2 3
C3H6 Cyclopropane rCH 1.083   1.083 -0.000 1 4
Si2 Silicon diatomic rSiSi 2.246   2.246 -0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.741 -0.000 1 2
SiH Silylidyne rSiH 1.520   1.520 -0.000 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.108 0.000 1 5
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
C4H8 cyclobutane rCH 1.093   1.094 0.000 1 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.101 0.001 1 11
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.775 0.001 1 3
SH Mercapto radical rSH 1.341   1.342 0.001 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.746 0.001 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.350 0.001 1 2
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.532 0.002 1 2
Br2 Bromine diatomic rBrBr 2.281   2.283 0.002 1 2
CH2NN diazomethane rHC 1.075   1.077 0.002 1 4
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.086 0.002 2 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.094 0.003 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.089 0.003 3 8
C2H5F fluoroethane rCH 1.090 ±0.007 1.093 0.003 2 7
C6H6 Fulvene rCH 1.080 ±0.005 1.083 0.003 5 11
As4 Arsenic tetramer rAsAs 2.435   2.438 0.003 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.066 0.003 4 5
C6H5OCH3 Anisole rCO 1.399   1.403 0.004 1 7
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.477 0.004 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.022 0.004 2 6
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.279 0.004 1 2
C6H12 Cyclohexane rCH 1.093   1.098 0.004 1 13
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.084 0.004 2 6
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.947 0.005 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.083 0.005 3 9
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.608 0.006 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.816 0.006 1 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.481 0.006 1 2
BH3 boron trihydride rBH 1.190   1.196 0.006 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.089 0.006 1 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.093 0.007 3 5
BN boron nitride rB=N 1.325   1.333 0.008 1 2
P2+ phosphorus dimer cation rPP 1.986   1.994 0.009 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.179 0.009 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.544 0.009 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.599 0.009 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.524 0.010 1 4
C3H8O2 1,3-Propanediol rOH 0.980   0.991 0.011 6 8
C6H6 Fulvene rC=C 1.355 ±0.004 1.366 0.011 3 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.235 0.011 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.091 0.011 1 9
NH+ imidogen cation rHN 1.070 ±0.001 1.081 0.011 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.349 0.012 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.373 0.012 1 2
BH Boron monohydride rBH 1.232   1.245 0.013 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.461 0.013 1 2
NH2CONH2 Urea rNH 0.998   1.012 0.014 4 8
C2H Ethynyl radical rCH 1.047   1.061 0.015 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.429 0.015 1 2
CH3CH2CHO Propanal rCC 1.509   1.524 0.015 2 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.559 0.015 3 4
C7H16 heptane rCC 1.534   1.549 0.015 1 2
H2Se Hydrogen selenide rHSe 1.460   1.475 0.015 1 2
C5H8 Cyclopentene rCC 1.518   1.534 0.016 2 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.752 0.016 1 2
AlC Aluminum carbide rC=Al 1.955   1.972 0.017 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.892 0.017 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.054 0.017 1 2
SCl sulfur monochloride rSCl 1.975   1.992 0.017 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.487 0.017 1 5
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.153 0.017 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.726 0.017 1 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.488 0.018 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.484 0.018 2 3
C2H2 Acetylene rC#C 1.203   1.222 0.019 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.346 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.556 0.020 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.489 0.020 1 2
CH3CH2CHO Propanal rCC 1.523   1.543 0.020 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.200 0.020 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.551 0.021 1 3
CH2NN diazomethane rN=N 1.139   1.160 0.021 2 3
AsH3 Arsine rHAs 1.511 ±0.000 1.532 0.021 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.946 0.022 1 3
CS carbon monosulfide rC#S 1.535   1.557 0.022 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.188 0.022 1 2
BeH beryllium monohydride rBeH 1.343   1.365 0.022 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.465 0.022 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.494 0.023 1 2
HClO4 perchloric acid rHO 0.980   1.004 0.024 3 6
P2 Phosphorus diatomic rP#P 1.893   1.918 0.025 1 2
GeH germylidene rHGe 1.588   1.613 0.025 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.717 0.025 1 2
C4H6O Cyclobutanone rCC 1.556   1.581 0.025 3 5
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.951 0.026 1 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.550 0.026 1 3
C6H6 Fulvene rCC 1.476 ±0.008 1.502 0.026 5 6
CH2CHCH2CH3 1-Butene rCC 1.493   1.519 0.026 2 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.532 0.027 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.497 0.027 1 3
B2 Boron diatomic rBB 1.590   1.617 0.027 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.613 0.028 1 3
C2 Carbon diatomic rC=C 1.243   1.271 0.028 1 2
N3 azide radical rNN 1.181   1.210 0.029 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.443 0.029 1 2
HO2 Hydroperoxy radical rOH 0.971   0.999 0.029 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.557 0.029 1 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.854 0.029 1 2
C3H6 Cyclopropane rCC 1.501   1.530 0.029 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.298 0.029 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.539 0.030 2 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.380 0.030 1 4
Cl2 Chlorine diatomic rClCl 1.988   2.018 0.030 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.965 0.030 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.457 0.031 1 2
H2O Water rOH 0.958 ±0.000 0.989 0.031 1 2
SF Monosulfur monofluoride rSF 1.599   1.631 0.032 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.529 0.032 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.924 0.033 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.499 0.033 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.685 0.033 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.199 0.033 2 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.252 0.033 1 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.598 0.033 3 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.404 0.034 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.535 0.034 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.447 0.034 1 2
OCSe Carbonyl selenide rC=O 1.159   1.194 0.035 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.434 0.036 1 3
CH2NN diazomethane rC=N 1.300   1.336 0.036 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.587 0.036 3 6
HI Hydrogen iodide rHI 1.609 ±0.000 1.645 0.036 1 2
OH Hydroxyl radical rOH 0.970   1.006 0.036 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.583 0.038 1 4
BF3 Borane, trifluoro- rBF 1.307   1.345 0.038 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.215 0.038 1 2
C6H5OCH3 Anisole rCO 1.433   1.472 0.039 7 8
IF Iodine monofluoride rFI 1.910   1.950 0.040 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.232 0.040 2 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.357 0.041 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.959 0.042 1 2
AlN Aluminum nitride rN#Al 1.786   1.828 0.042 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.801 0.042 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.959 0.042 1 2
HNCO Isocyanic acid rC=O 1.164   1.206 0.042 3 4
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.655 0.043 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.171 0.043 1 2
HOBr Hypobromous acid rOH 0.961   1.004 0.043 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.790 0.043 1 3
HF+ hydrogen fluoride cation rHF 1.014   1.058 0.044 1 2
I2 Iodine diatomic rII 2.665   2.709 0.044 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.720 0.044 1 2
PS phosphorus sulfide rP=S 1.900   1.944 0.044 1 2
C4H6O Cyclobutanone rCC 1.527   1.571 0.044 2 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.806 0.044 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.931 0.044 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.313 0.046 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.453 0.049 1 4
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.980 0.050 2 3
HOBr Hypobromous acid rBrO 1.834   1.885 0.051 2 3
N2 Nitrogen diatomic rN#N 1.098   1.149 0.051 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.772 0.051 1 2
F2 Fluorine diatomic rFF 1.412   1.463 0.051 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.693 0.052 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.316 0.052 1 2
CH3ONO Methyl nitrite rCO 1.437   1.489 0.052 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.373 0.052 1 2
As2 Arsenic diatomic rAs#As 2.103   2.156 0.054 1 2
CCl2 dichloromethylene rCCl 1.711   1.765 0.054 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.875 0.054 1 2
PO Phosphorus monoxide rP=O 1.476   1.532 0.056 1 2
C3H3NO Oxazole rCO 1.357   1.414 0.057 1 5
NS+ nitrogen sulfide cation rNS 1.440   1.497 0.057 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.652 0.057 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.748 0.059 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.278 0.061 2 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.569 0.062 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.198 0.062 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.702 0.063 1 2
PO- phosphorus monoxide anion rOP 1.540   1.603 0.063 1 2
SO Sulfur monoxide rS=O 1.481   1.547 0.066 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.088 0.067 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.675 0.068 1 2
BrO Bromine monoxide rOBr 1.718   1.786 0.068 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.494 0.070 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.038 0.071 1 2
BeO beryllium oxide rBe=O 1.331   1.404 0.073 1 2
NO+ nitric oxide cation rN=O 1.066   1.140 0.074 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.051 0.075 1 2
HO2 Hydroperoxy radical rOO 1.331   1.406 0.075 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.339 0.081 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.164 0.084 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.286 0.084 2 4
OH- hydroxide anion rOH 0.964   1.049 0.085 1 2
CH3ONO Methyl nitrite rNO 1.398   1.484 0.086 2 6
CH3ONO Methyl nitrite rN=O 1.182   1.274 0.092 6 7
CH2O2 Dioxirane rCO 1.388 ±0.004 1.481 0.093 1 4
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.704 0.093 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.614 0.098 4 5
N2O3 Dinitrogen trioxide rN=O 1.142   1.244 0.102 1 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.783 0.116 1 2
Li2 Lithium diatomic rLiLi 2.673   2.792 0.119 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.364 0.121 1 2
FO Oxygen monofluoride rFO 1.354   1.526 0.171 1 2
O2 Oxygen diatomic rO=O 1.208   1.392 0.184 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.190 0.187 1 2
CaCl calcium monochloride rClCa 2.437   2.629 0.193 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.253 0.213 1 3
C3H3NO Oxazole rCH 1.075   1.430 0.355 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.467 0.380 1 2
268 molecules.