National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3OCH3 (Dimethyl ether)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
1.29384 0.33545 0.29644
Rotational Constants from 1966Herzberg
Calculated rotational constants for CH3OCH3 (Dimethyl ether).

Point Group C2v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCO 1.411 1 2 2003Nii/Hay:65 rs
rCH 1.085 2 4 2003Nii/Hay:65 rs, H in COC plane
rCH 1.099 2 6 2003Nii/Hay:65 rs, H out of COC plane
aCOC 111.2 2 1 3 2003Nii/Hay:65 rs
aHCO 107.12 1 2 4 2003Nii/Hay:65 rs, to H in COC plane
aHCO 111.01 1 2 6 2003Nii/Hay:65 rs, to H out of COC plane
aHCH 109.21 4 2 6 2003Nii/Hay:65 rs, from H in OCO plane to out of plane H
aHCH 108.03 6 2 7 2003Nii/Hay:65 rs, between Hs out of OCO plane
picture of Dimethyl ether

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-O 2
H-C 6

Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.5952
C2 0.0000 1.1669 -0.1963
C3 0.0000 -1.1669 -0.1963
H4 0.0000 2.0489 0.4542
H5 0.0000 -2.0489 0.4542
H6 0.8950 1.1787 -0.8287
H7 -0.8950 1.1787 -0.8287
H8 -0.8950 -1.1787 -0.8287
H9 0.8950 -1.1787 -0.8287

Atom - Atom Distances (Å)

  O1 C2 C3 H4 H5 H6 H7 H8 H9

Calculated geometries for CH3OCH3 (Dimethyl ether).
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
2003Nii/Hay:65 Y Niide, M Hayashi "Reinvestigation of microwave spectrum of dimethyl ether and rs structures of analogous molecules" J. Mol. Spec. 220 (2003) 65-79 10.1016/S0022-2852(03)00076-6

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