return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3H3NO (Oxazole) 1A' CS

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

B1B95/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.0959 0.3068 0.0000   1.0628 -0.4069 0.0000
C2 0.0000 1.0885 0.0000   -0.1008 -1.0838 0.0000
N3 1.1199 0.4611 0.0000   -1.1578 -0.3554 0.0000
C4 0.7488 -0.8688 0.0000   -0.6651 0.9344 0.0000
C5 -0.5942 -0.9559 0.0000   0.6802 0.8967 0.0000
H6 -0.1693 2.1506 0.0000   -0.0307 -2.1571 0.0000
H7 1.4787 -1.6589 0.0000   -1.3187 1.7887 0.0000
H8 -1.3095 -1.7562 0.0000   1.4665 1.6274 0.0000
Atom - Atom Distances (Å)
  O1 C2 N3 C4 C5 H6 H7 H8
O1 1.3461 2.2212 2.1875 1.3587 2.0636 3.2391 2.0740
C2 1.3461 1.2837 2.0957 2.1290 1.0756 3.1200 3.1316
N3 2.2212 1.2837 1.3807 2.2240 2.1252 2.1501 3.2891
C4 2.1875 2.0957 1.3807 1.3459 3.1559 1.0755 2.2414
C5 1.3587 2.1290 2.2240 1.3459 3.1354 2.1888 1.0734
H6 2.0636 1.0756 2.1252 3.1559 3.1354 4.1506 4.0698
H7 3.2391 3.1200 2.1501 1.0755 2.1888 4.1506 2.7898
H8 2.0740 3.1316 3.2891 2.2414 1.0734 4.0698 2.7898
Maximum atom distance is 4.1506Å 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 115.241 O1 C5 C4 107.962
C2 O1 C5 103.831 C2 N3 C4 103.666
N3 C4 C5 109.300
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 116.446 O1 C5 H8 116.545
N3 C2 H6 128.313 N3 C4 H7 121.676
C4 C5 H8 135.494 C5 C4 H7 129.024

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