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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.0923 |
0.3072 |
0.0000 |
|
1.0290 |
-0.4782 |
0.0000 |
| C2 |
0.0000 |
1.0898 |
0.0000 |
|
-0.1746 |
-1.0757 |
0.0000 |
| N3 |
1.1170 |
0.4640 |
0.0000 |
|
-1.1769 |
-0.2790 |
0.0000 |
| C4 |
0.7451 |
-0.8712 |
0.0000 |
|
-0.5959 |
0.9793 |
0.0000 |
| C5 |
-0.5922 |
-0.9581 |
0.0000 |
|
0.7381 |
0.8508 |
0.0000 |
| H6 |
-0.1671 |
2.1497 |
0.0000 |
|
-0.1795 |
-2.1487 |
0.0000 |
| H7 |
1.4735 |
-1.6594 |
0.0000 |
|
-1.1886 |
1.8740 |
0.0000 |
| H8 |
-1.3044 |
-1.7582 |
0.0000 |
|
1.5692 |
1.5265 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
| O1 |
|
1.3437 |
2.2148 |
2.1828 |
1.3605 |
2.0618 |
3.2327 |
2.0763 |
| C2 |
1.3437 |
|
1.2803 |
2.0978 |
2.1318 |
1.0730 |
3.1191 |
3.1325 |
| N3 |
2.2148 |
1.2803 |
|
1.3860 |
2.2234 |
2.1191 |
2.1531 |
3.2865 |
| C4 |
2.1828 |
2.0978 |
1.3860 |
|
1.3401 |
3.1556 |
1.0732 |
2.2332 |
| C5 |
1.3605 |
2.1318 |
2.2234 |
1.3401 |
| 3.1368 |
2.1815 |
1.0712 |
| H6 |
2.0618 |
1.0730 |
2.1191 |
3.1556 |
3.1368 |
| 4.1474 |
4.0701 |
| H7 |
3.2327 |
3.1191 |
2.1531 |
1.0732 |
2.1815 |
4.1474 |
| 2.7797 |
| H8 |
2.0763 |
3.1325 |
3.2865 |
2.2332 |
1.0712 |
4.0701 |
2.7797 |
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Maximum atom distance is 4.1474Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
N3 |
115.119 |
|
O1 |
C5 |
C4 |
107.848 |
|
C2 |
O1 |
C5 |
104.056 |
|
C2 |
N3 |
C4 |
103.696 |
|
N3 |
C4 |
C5 |
109.282 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
116.665 |
|
O1 |
C5 |
H8 |
116.764 |
|
N3 |
C2 |
H6 |
128.216 |
|
N3 |
C4 |
H7 |
121.690 |
|
C4 |
C5 |
H8 |
135.388 |
|
C5 |
C4 |
H7 |
129.028 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.