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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

MP2=FULL/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.1076 0.3111 0.0000   -1.0755 0.4085 0.0000
C2 0.0000 1.0921 0.0000   0.0972 1.0877 0.0000
N3 1.1348 0.4594 0.0000   1.1711 0.3566 0.0000
C4 0.7571 -0.8752 0.0000   0.6763 -0.9391 0.0000
C5 -0.6029 -0.9559 0.0000   -0.6855 -0.8985 0.0000
H6 -0.1707 2.1568 0.0000   0.0219 2.1634 0.0000
H7 1.4853 -1.6707 0.0000   1.3308 -1.7963 0.0000
H8 -1.3229 -1.7563 0.0000   -1.4740 -1.6316 0.0000
Atom - Atom Distances (Å)
  O1 C2 N3 C4 C5 H6 H7 H8
O1 1.3552 2.2473 2.2101 1.3639 2.0698 3.2636 2.0786
C2 1.3552 1.2992 2.1079 2.1349 1.0783 3.1368 3.1406
N3 2.2473 1.2992 1.3870 2.2411 2.1414 2.1587 3.3090
C4 2.2101 2.1079 1.3870 1.3624 3.1708 1.0785 2.2590
C5 1.3639 2.1349 2.2411 1.3624 3.1426 2.2071 1.0766
H6 2.0698 1.0783 2.1414 3.1708 3.1426 4.1704 4.0792
H7 3.2636 3.1368 2.1587 1.0785 2.2071 4.1704 2.8096
H8 2.0786 3.1406 3.3090 2.2590 1.0766 4.0792 2.8096
Maximum atom distance is 4.1704Å 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 115.670 O1 C5 C4 108.322
C2 O1 C5 103.468 C2 N3 C4 103.343
N3 C4 C5 109.197
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 116.078 O1 C5 H8 116.304
N3 C2 H6 128.252 N3 C4 H7 121.731
C4 C5 H8 135.374 C5 C4 H7 129.072

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