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Geometry for C3H3NO (Oxazole) 1A' CS

1910171554
InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H INChIKey=ZCQWOFVYLHDMMC-UHFFFAOYSA-N

CISD/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 1.1452 0.0000   0.7740 0.8441 0.0000
C2 1.1056 0.3093 0.0000   1.0239 -0.5192 0.0000
N3 0.7599 -0.9463 0.0000   -0.0794 -1.2110 0.0000
C4 -0.6641 -0.9724 0.0000   -1.1467 -0.2680 0.0000
C5 -1.1231 0.3029 0.0000   -0.6231 0.9823 0.0000
H6 2.0799 0.7516 0.0000   2.0409 -0.8517 0.0000
H7 -1.2196 -1.8877 0.0000   -2.1746 -0.5671 0.0000
H8 -2.0901 0.7596 0.0000   -1.0272 1.9724 0.0000
Atom - Atom Distances (Å)
  O1 C2 N3 C4 C5 H6 H7 H8
O1 1.3861 2.2253 2.2194 1.4039 2.1168 3.2689 2.1254
C2 1.3861 1.3023 2.1851 2.2287 1.0700 3.1989 3.2273
N3 2.2253 1.3023 1.4242 2.2597 2.1506 2.1919 3.3215
C4 2.2194 2.1851 1.4242 1.3554 3.2406 1.0706 2.2435
C5 1.4039 2.2287 2.2597 1.3554 3.2343 2.1927 1.0694
H6 2.1168 1.0700 2.1506 3.2406 3.2343 4.2252 4.1700
H7 3.2689 3.1989 2.1919 1.0706 2.1927 4.2252 2.7867
H8 2.1254 3.2273 3.3215 2.2435 1.0694 4.1700 2.7867
Maximum atom distance is 4.2252Å between atoms H6 and H7.
picture of Oxazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 N3 111.698 O1 C5 C4 107.076
C2 O1 C5 106.036 C2 N3 C4 106.448
N3 C4 C5 108.742
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 118.492 O1 C5 H8 117.846
N3 C2 H6 129.810 N3 C4 H7 122.308
C4 C5 H8 135.078 C5 C4 H7 128.950

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.