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

Listing of experimental geometry data for C4H10O2 (Ethane, 1,2-dimethoxy-)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
     
Rotational Constants from
Calculated rotational constants for C4H10O2 (Ethane, 1,2-dimethoxy-).

Point Group C2h

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 1.410 1 4 1987Kuchitsu(II/15)
rCC 1.504 5 6 1987Kuchitsu(II/15) !assumed
rCH 1.109 3 8 1987Kuchitsu(II/15)
aCOC 110.7 4 1 5 1987Kuchitsu(II/15)
aCCO 113.2 1 5 6 1987Kuchitsu(II/15)
aHCC 110 5 6 15 1987Kuchitsu(II/15) !assumed
aHCO 110.1 1 4 7 1987Kuchitsu(II/15) !assumed
picture of Ethane, 1,2-dimethoxy-

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 10
C-C 1
C-O 4

Atom x (Å) y (Å) z (Å)
O1 -1.3518 -1.2497 0.0000
O2 1.3518 1.2497 0.0000
C3 1.3518 2.6597 0.0000
C4 -1.3518 -2.6597 0.0000
C5 -0.0328 -0.7513 0.0000
C6 0.0328 0.7513 0.0000
H7 -2.3932 -3.0408 0.0000
H8 2.3932 3.0408 0.0000
H9 0.8317 3.0408 0.9023
H10 0.8317 3.0408 -0.9023
H11 -0.8317 -3.0408 0.9023
H12 -0.8317 -3.0408 -0.9023
H13 0.5273 -1.1554 -0.8677
H14 0.5273 -1.1554 0.8677
H15 -0.5273 1.1554 -0.8677
H16 -0.5273 1.1554 0.8677

Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O13.68194.75311.41001.41002.43332.07195.69504.89804.89802.07192.07192.07192.07192.68642.6864
O23.68191.41004.75312.43331.41005.69502.07192.07192.07194.89804.89802.68642.68642.07192.0719
C34.75311.41005.96703.68132.31986.82061.10901.10901.10906.17076.17073.99843.99842.55872.5587
C41.41004.75315.96702.31983.68131.10906.82066.17076.17071.10901.10902.55872.55873.99843.9984
C51.41002.43333.68132.31981.50403.28844.50173.99273.99272.58732.58731.10901.10902.15242.1524
C62.43331.41002.31983.68131.50404.50173.28842.58732.58733.99273.99272.15242.15241.10901.1090
H72.07195.69506.82061.10903.28844.50177.73936.94276.94271.80351.80353.58293.58294.67364.6736
H85.69502.07191.10906.82064.50173.28847.73931.80351.80356.94276.94274.67364.67363.58293.5829
H94.89802.07191.10906.17073.99272.58736.94271.80351.80466.30506.55824.56444.20742.92142.3244
H104.89802.07191.10906.17073.99272.58736.94271.80351.80466.55826.30504.20744.56442.32442.9214
H112.07194.89806.17071.10902.58733.99271.80356.94276.30506.55821.80462.92142.32444.56444.2074
H122.07194.89806.17071.10902.58733.99271.80356.94276.55826.30501.80462.32442.92144.20744.5644
H132.07192.68643.99842.55871.10902.15243.58294.67364.56444.20742.92142.32441.73532.54013.0763
H142.07192.68643.99842.55871.10902.15243.58294.67364.20744.56442.32442.92141.73533.07632.5401
H152.68642.07192.55873.99842.15241.10904.67363.58292.92142.32444.56444.20742.54013.07631.7353
H162.68642.07192.55873.99842.15241.10904.67363.58292.32442.92144.20744.56443.07632.54011.7353

Calculated geometries for C4H10O2 (Ethane, 1,2-dimethoxy-).


References
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squib reference DOI
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  

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