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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
B3LYP/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.1131 |
0.3133 |
0.0000 |
|
-1.0618 |
0.4581 |
0.0000 |
| C2 |
0.0000 |
1.1095 |
0.0000 |
|
0.1471 |
1.0997 |
0.0000 |
| N3 |
1.1385 |
0.4676 |
0.0000 |
|
1.1905 |
0.3125 |
0.0000 |
| C4 |
0.7678 |
-0.8846 |
0.0000 |
|
0.6437 |
-0.9786 |
0.0000 |
| C5 |
-0.6117 |
-0.9749 |
0.0000 |
|
-0.7356 |
-0.8852 |
0.0000 |
| H6 |
-0.1696 |
2.1856 |
0.0000 |
|
0.1217 |
2.1888 |
0.0000 |
| H7 |
1.5079 |
-1.6831 |
0.0000 |
|
1.2714 |
-1.8682 |
0.0000 |
| H8 |
-1.3396 |
-1.7819 |
0.0000 |
|
-1.5640 |
-1.5885 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
| O1 |
|
1.3686 |
2.2569 |
2.2300 |
1.3824 |
2.0966 |
3.2947 |
2.1073 |
| C2 |
1.3686 |
|
1.3070 |
2.1368 |
2.1723 |
1.0894 |
3.1737 |
3.1866 |
| N3 |
2.2569 |
1.3070 |
|
1.4021 |
2.2681 |
2.1593 |
2.1822 |
3.3468 |
| C4 |
2.2300 |
2.1368 |
1.4021 |
|
1.3824 |
3.2102 |
1.0887 |
2.2904 |
| C5 |
1.3824 |
2.1723 |
2.2681 |
1.3824 |
| 3.1913 |
2.2347 |
1.0867 |
| H6 |
2.0966 |
1.0894 |
2.1593 |
3.2102 |
3.1913 |
| 4.2167 |
4.1364 |
| H7 |
3.2947 |
3.1737 |
2.1822 |
1.0887 |
2.2347 |
4.2167 |
| 2.8492 |
| H8 |
2.1073 |
3.1866 |
3.3468 |
2.2904 |
1.0867 |
4.1364 |
2.8492 |
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Maximum atom distance is 4.2167Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
N3 |
115.013 |
|
O1 |
C5 |
C4 |
107.525 |
|
C2 |
O1 |
C5 |
104.305 |
|
C2 |
N3 |
C4 |
104.083 |
|
N3 |
C4 |
C5 |
109.075 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
116.618 |
|
O1 |
C5 |
H8 |
116.678 |
|
N3 |
C2 |
H6 |
128.369 |
|
N3 |
C4 |
H7 |
121.844 |
|
C4 |
C5 |
H8 |
135.797 |
|
C5 |
C4 |
H7 |
129.082 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.