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 C2H5NO3 (Nitric acid, ethyl ester)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
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).
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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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