National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 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).
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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.  

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