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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

HF/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.0854 0.3078 0.0000   -0.9548 0.6010 0.0000
C2 0.0000 1.0907 0.0000   0.3071 1.0466 0.0000
N3 1.1101 0.4684 0.0000   1.1971 0.1369 0.0000
C4 0.7434 -0.8743 0.0000   0.4672 -1.0482 0.0000
C5 -0.5920 -0.9614 0.0000   -0.8388 -0.7558 0.0000
H6 -0.1650 2.1481 0.0000   0.4465 2.1076 0.0000
H7 1.4702 -1.6597 0.0000   0.9434 -2.0065 0.0000
H8 -1.3012 -1.7601 0.0000   -1.7441 -1.3225 0.0000
Atom - Atom Distances (Å)
  O1 C2 N3 C4 C5 H6 H7 H8
O1 1.3383 2.2014 2.1776 1.3617 2.0576 3.2253 2.0791
C2 1.3383 1.2727 2.1009 2.1358 1.0701 3.1187 3.1338
N3 2.2014 1.2727 1.3918 2.2230 2.1089 2.1583 3.2834
C4 2.1776 2.1009 1.3918 1.3383 3.1559 1.0701 2.2283
C5 1.3617 2.1358 2.2230 1.3383 3.1386 2.1772 1.0682
H6 2.0576 1.0701 2.1089 3.1559 3.1386 4.1440 4.0700
H7 3.2253 3.1187 2.1583 1.0701 2.1772 4.1440 2.7732
H8 2.0791 3.1338 3.2834 2.2283 1.0682 4.0700 2.7732
Maximum atom distance is 4.1440Å 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 114.922 O1 C5 C4 107.511
C2 O1 C5 104.559 C2 N3 C4 103.999
N3 C4 C5 109.008
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 116.933 O1 C5 H8 117.155
N3 C2 H6 128.145 N3 C4 H7 121.947
C4 C5 H8 135.334 C5 C4 H7 129.044

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