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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
A B C
     
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
O12.23522.20443.25531.35792.08081.37002.0877
N22.23521.39502.16481.29202.12872.23873.3029
C32.20441.39501.07502.11693.17541.35302.2439
H43.25532.16481.07503.14064.16882.19472.7893
C51.35791.29202.11693.14061.07502.14823.1521
H62.08082.12873.17544.16881.07503.15724.0957
C71.37002.23871.35302.19472.14823.15721.0730
H82.08773.30292.24392.78933.15214.09571.0730

Calculated geometries for C3H3NO (Oxazole).


References
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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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