National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 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

return to home page

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

Listing of experimental geometry data for C3H3NO (Oxazole)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from
Calculated rotational constants for C3H3NO (Oxazole).

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 1.357 1 5 1987Kuchitsu(II/15) to side with N
rCN 1.292 2 5 1987Kuchitsu(II/15)
rCN 1.395 2 3 1987Kuchitsu(II/15)
rCC 1.353 3 7 1987Kuchitsu(II/15)
rCO 1.370 1 7 1987Kuchitsu(II/15) opp side of N
rCH 1.075 5 6 1987Kuchitsu(II/15) in between O and N
rCH 1.075 3 4 1987Kuchitsu(II/15) next to N and C
rCH 1.073 7 8 1987Kuchitsu(II/15) between O and C
aCOC 103.9 5 1 7 1987Kuchitsu(II/15)
aNCO 115 1 5 2 1987Kuchitsu(II/15)
aCNC 103.9 3 2 5 1987Kuchitsu(II/15)
aCCN 109.1 2 3 7 1987Kuchitsu(II/15)
aCCO 108.1 1 7 3 1987Kuchitsu(II/15)
aHCO 117.1 1 5 6 1987Kuchitsu(II/15) C has =N
aHCN 127.9 2 5 6 1987Kuchitsu(II/15)
aHCN 121.9 2 3 4 1987Kuchitsu(II/15)
aHCC 129.1 4 3 7 1987Kuchitsu(II/15) towards N
aHCC 135 3 7 8 1987Kuchitsu(II/15) away from N
aHCO 116.9 1 7 8 1987Kuchitsu(II/15) C has =C
picture of Oxazole

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 3
C=C 1
C=N 1
C-N 1
C-O 2

Atom x (Å) y (Å) z (Å)
O1 -0.3491 -1.0919 -0.0002
N2 -0.4243 1.1420 -0.0010
C3 0.9055 0.7206 0.0007
H4 1.7227 1.4190 0.0015
C5 -1.0990 0.0401 -0.0014
H6 -2.1672 -0.0801 0.0086
C7 0.9414 -0.6319 0.0012
H8 1.7200 -1.3703 -0.0045

Atom - Atom Distances (Å)

  O1 N2 C3 H4 C5 H6 C7 H8

Calculated geometries for C3H3NO (Oxazole).
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
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.  

Got a better number? Please email us at