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

Listing of experimental geometry data for CH3OCHO (methyl formate)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
0.66665 0.23065 0.17694
Rotational Constants from 1959Cur:1529
Calculated rotational constants for CH3OCHO (methyl formate).

Point Group Cs

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 1.200 3 4 1976Hellwege(II/7)
rCO 1.334 2 3 1976Hellwege(II/7) middle O to C=O
rCH 1.101 3 8 1976Hellwege(II/7) C between O
rCO 1.437 1 2 1976Hellwege(II/7) end C
rCH 1.086 1 5 1976Hellwege(II/7) end C
aOCO 125.9 2 3 4 1976Hellwege(II/7)
aHCO 109.3 4 3 8 1976Hellwege(II/7) middle C to middle O
aCOC 114.8 1 2 3 1976Hellwege(II/7)
aHCH 110.7 5 1 6 1976Hellwege(II/7) end C
picture of methyl formate

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 4
C-O 2
C=O 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)

Calculated geometries for CH3OCHO (methyl formate).

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squib reference DOI
1959Cur:1529 RF Curl "Microwave Spectrum, Barrier to Internal Rotation, and structure of Methyl Formate" J. Chem. Phys. 30(6) 1529, 1959 10.1063/1.1730232
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  

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