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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
CISD/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
1.1452 |
0.0000 |
|
0.7740 |
0.8441 |
0.0000 |
| C2 |
1.1056 |
0.3093 |
0.0000 |
|
1.0239 |
-0.5192 |
0.0000 |
| N3 |
0.7599 |
-0.9463 |
0.0000 |
|
-0.0794 |
-1.2110 |
0.0000 |
| C4 |
-0.6641 |
-0.9724 |
0.0000 |
|
-1.1467 |
-0.2680 |
0.0000 |
| C5 |
-1.1231 |
0.3029 |
0.0000 |
|
-0.6231 |
0.9823 |
0.0000 |
| H6 |
2.0799 |
0.7516 |
0.0000 |
|
2.0409 |
-0.8517 |
0.0000 |
| H7 |
-1.2196 |
-1.8877 |
0.0000 |
|
-2.1746 |
-0.5671 |
0.0000 |
| H8 |
-2.0901 |
0.7596 |
0.0000 |
|
-1.0272 |
1.9724 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
| O1 |
|
1.3861 |
2.2253 |
2.2194 |
1.4039 |
2.1168 |
3.2689 |
2.1254 |
| C2 |
1.3861 |
|
1.3023 |
2.1851 |
2.2287 |
1.0700 |
3.1989 |
3.2273 |
| N3 |
2.2253 |
1.3023 |
|
1.4242 |
2.2597 |
2.1506 |
2.1919 |
3.3215 |
| C4 |
2.2194 |
2.1851 |
1.4242 |
|
1.3554 |
3.2406 |
1.0706 |
2.2435 |
| C5 |
1.4039 |
2.2287 |
2.2597 |
1.3554 |
| 3.2343 |
2.1927 |
1.0694 |
| H6 |
2.1168 |
1.0700 |
2.1506 |
3.2406 |
3.2343 |
| 4.2252 |
4.1700 |
| H7 |
3.2689 |
3.1989 |
2.1919 |
1.0706 |
2.1927 |
4.2252 |
| 2.7867 |
| H8 |
2.1254 |
3.2273 |
3.3215 |
2.2435 |
1.0694 |
4.1700 |
2.7867 |
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Maximum atom distance is 4.2252Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
N3 |
111.698 |
|
O1 |
C5 |
C4 |
107.076 |
|
C2 |
O1 |
C5 |
106.036 |
|
C2 |
N3 |
C4 |
106.448 |
|
N3 |
C4 |
C5 |
108.742 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
118.492 |
|
O1 |
C5 |
H8 |
117.846 |
|
N3 |
C2 |
H6 |
129.810 |
|
N3 |
C4 |
H7 |
122.308 |
|
C4 |
C5 |
H8 |
135.078 |
|
C5 |
C4 |
H7 |
128.950 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.