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

Listing of experimental geometry data for C2H5NO3 (Nitric acid, ethyl ester)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.33273 0.07365 0.06174
Rotational Constants from 1974Riv/Wil:1376
Calculated rotational constants for C2H5NO3 (Nitric acid, ethyl ester).

Point Group C1

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
rNO 1.215 1 3 1974Riv/Wil:1376
rNO 1.215 1 4 1974Riv/Wil:1376
rNO 1.407 1 2 1974Riv/Wil:1376
rCO 1.430 2 5 1974Riv/Wil:1376
rCC 1.528 5 6 1974Riv/Wil:1376
aONO 111 2 1 3 1974Riv/Wil:1376
aONO 118 2 1 4 1974Riv/Wil:1376
aCON 111 1 2 5 1974Riv/Wil:1376
aCCO 109.47 2 5 6 1974Riv/Wil:1376 !assumed
picture of Nitric acid, ethyl ester

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 5
C-C 1
C-O 1
N-O 1
N=O 2

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for C2H5NO3 (Nitric acid, ethyl ester).


References
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squib reference DOI
1974Riv/Wil:1376 DG Scroggin, JM Riveros, EB Wilson, "Microwave spectrum and rotational isomerism of ethyl nitrate" J. Chem. Phys. 60, 1376, 1974 10.1063/1.1681207

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