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

CCSD/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.1106 0.3127 0.0000   -1.0588 0.4585 0.0000
C2 0.0000 1.0957 0.0000   0.1466 1.0858 0.0000
N3 1.1375 0.4673 0.0000   1.1898 0.3109 0.0000
C4 0.7589 -0.8805 0.0000   0.6343 -0.9742 0.0000
C5 -0.6048 -0.9626 0.0000   -0.7281 -0.8730 0.0000
H6 -0.1687 2.1722 0.0000   0.1234 2.1753 0.0000
H7 1.4946 -1.6851 0.0000   1.2556 -1.8700 0.0000
H8 -1.3288 -1.7749 0.0000   -1.5543 -1.5812 0.0000
Atom - Atom Distances (Å)
  O1 C2 N3 C4 C5 H6 H7 H8
O1 1.3588 2.2534 2.2178 1.3719 2.0845 3.2830 2.0990
C2 1.3588 1.2996 2.1169 2.1453 1.0897 3.1570 3.1632
N3 2.2534 1.2996 1.4000 2.2539 2.1479 2.1818 3.3332
C4 2.2178 2.1169 1.4000 1.3661 3.1906 1.0902 2.2712
C5 1.3719 2.1453 2.2539 1.3661 3.1650 2.2202 1.0882
H6 2.0845 1.0897 2.1479 3.1906 3.1650 4.2007 4.1141
H7 3.2830 3.1570 2.1818 1.0902 2.2202 4.2007 2.8248
H8 2.0990 3.1632 3.3332 2.2712 1.0882 4.1141 2.8248
Maximum atom distance is 4.2007Å 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 115.900 O1 C5 C4 108.191
C2 O1 C5 103.550 C2 N3 C4 103.224
N3 C4 C5 109.135
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 116.276 O1 C5 H8 116.658
N3 C2 H6 127.824 N3 C4 H7 121.871
C4 C5 H8 135.151 C5 C4 H7 128.994

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