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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
PBE1PBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.0982 |
0.3089 |
0.0000 |
|
1.0513 |
-0.4431 |
0.0000 |
| C2 |
0.0000 |
1.0952 |
0.0000 |
|
-0.1362 |
-1.0867 |
0.0000 |
| N3 |
1.1238 |
0.4608 |
0.0000 |
|
-1.1723 |
-0.3175 |
0.0000 |
| C4 |
0.7520 |
-0.8734 |
0.0000 |
|
-0.6376 |
0.9601 |
0.0000 |
| C5 |
-0.5987 |
-0.9598 |
0.0000 |
|
0.7134 |
0.8779 |
0.0000 |
| H6 |
-0.1681 |
2.1618 |
0.0000 |
|
-0.1020 |
-2.1660 |
0.0000 |
| H7 |
1.4844 |
-1.6671 |
0.0000 |
|
-1.2656 |
1.8387 |
0.0000 |
| H8 |
-1.3173 |
-1.7632 |
0.0000 |
|
1.5264 |
1.5857 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
| O1 |
|
1.3506 |
2.2271 |
2.1957 |
1.3635 |
2.0733 |
3.2518 |
2.0837 |
| C2 |
1.3506 |
|
1.2905 |
2.1073 |
2.1404 |
1.0798 |
3.1358 |
3.1474 |
| N3 |
2.2271 |
1.2905 |
|
1.3850 |
2.2327 |
2.1360 |
2.1582 |
3.3023 |
| C4 |
2.1957 |
2.1073 |
1.3850 |
|
1.3535 |
3.1717 |
1.0799 |
2.2526 |
| C5 |
1.3635 |
2.1404 |
2.2327 |
1.3535 |
| 3.1512 |
2.1998 |
1.0780 |
| H6 |
2.0733 |
1.0798 |
2.1360 |
3.1717 |
3.1512 |
| 4.1703 |
4.0899 |
| H7 |
3.2518 |
3.1358 |
2.1582 |
1.0799 |
2.1998 |
4.1703 |
| 2.8034 |
| H8 |
2.0837 |
3.1474 |
3.3023 |
2.2526 |
1.0780 |
4.0899 |
2.8034 |
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Maximum atom distance is 4.1703Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
N3 |
114.953 |
|
O1 |
C5 |
C4 |
107.831 |
|
C2 |
O1 |
C5 |
104.110 |
|
C2 |
N3 |
C4 |
103.877 |
|
N3 |
C4 |
C5 |
109.229 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
116.644 |
|
O1 |
C5 |
H8 |
116.696 |
|
N3 |
C2 |
H6 |
128.403 |
|
N3 |
C4 |
H7 |
121.733 |
|
C4 |
C5 |
H8 |
135.473 |
|
C5 |
C4 |
H7 |
129.038 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.