National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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

Listing of experimental geometry data for C4H4N2O2 (Uracil)

No experimental rotational constants available.
Calculated rotational constants for C4H4N2O2 (Uracil).

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
rCN 1.371 6 7 1967Ste:1102
rCN 1.376 3 7 1967Ste:1102
rCN 1.371 1 3 1967Ste:1102
rCC 1.430 1 2 1967Ste:1102
rCC 1.340 1 4 1967Ste:1102
rCN 1.358 4 6 1967Ste:1102
rCO 1.215 1 5 1967Ste:1102
rCO 1.245 1 5 1967Ste:1102
rCH 0.931 2 9 1967Ste:1102
rNH 0.836 6 12 1967Ste:1102
rCH 0.957 4 11 1967Ste:1102
rNH 0.877 3 10 1967Ste:1102
aNCN 114 3 7 6 1967Ste:1102
aCNC 126.7 1 3 7 1967Ste:1102
aCCN 115.5 2 1 3 1967Ste:1102
aCCC 118.9 1 2 4 1967Ste:1102
picture of Uracil

Bond descriptions


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

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)

 

Calculated geometries for C4H4N2O2 (Uracil).
References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
squib reference DOI
1967Ste:1102 RF Stewart "REDETERMINATION OF CRYSTAL STRUCTURE OF URACIL" Acta Cryst. 23, 1102, 1967 10.1107/S0365110X67004360

Got a better number? Please email us at cccbdb@nist.gov

Browse
PreviousNext