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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

CCSD/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.1015 0.3096 0.0000   -1.0427 0.4711 0.0000
C2 0.0000 1.0914 0.0000   0.1635 1.0791 0.0000
N3 1.1250 0.4653 0.0000   1.1820 0.2916 0.0000
C4 0.7507 -0.8751 0.0000   0.6112 -0.9777 0.0000
C5 -0.5953 -0.9593 0.0000   -0.7323 -0.8593 0.0000
H6 -0.1659 2.1526 0.0000   0.1585 2.1532 0.0000
H7 1.4768 -1.6664 0.0000   1.2105 -1.8689 0.0000
H8 -1.3064 -1.7618 0.0000   -1.5556 -1.5462 0.0000
Atom - Atom Distances (Å)
  O1 C2 N3 C4 C5 H6 H7 H8
O1 1.3508 2.2319 2.1987 1.3661 2.0669 3.2484 2.0815
C2 1.3508 1.2875 2.1050 2.1354 1.0741 3.1284 3.1381
N3 2.2319 1.2875 1.3918 2.2337 2.1244 2.1606 3.2973
C4 2.1987 2.1050 1.3918 1.3487 3.1634 1.0739 2.2401
C5 1.3661 2.1354 2.2337 1.3487 3.1414 2.1895 1.0722
H6 2.0669 1.0741 2.1244 3.1634 3.1414 4.1573 4.0771
H7 3.2484 3.1284 2.1606 1.0739 2.1895 4.1573 2.7849
H8 2.0815 3.1381 3.2973 2.2401 1.0722 4.0771 2.7849
Maximum atom distance is 4.1573Å 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 115.537 O1 C5 C4 108.169
C2 O1 C5 103.620 C2 N3 C4 103.497
N3 C4 C5 109.178
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 116.482 O1 C5 H8 116.707
N3 C2 H6 127.981 N3 C4 H7 121.862
C4 C5 H8 135.124 C5 C4 H7 128.960

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