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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 (Isoxazole)
1A' CS
1910171554
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H INChIKey=CTAPFRYPJLPFDF-UHFFFAOYSA-N
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1281 |
0.3755 |
0.0000 |
|
-0.3241 |
1.1439 |
0.0000 |
| C2 |
0.6211 |
-0.9606 |
0.0000 |
|
-1.1436 |
-0.0268 |
0.0000 |
| C3 |
0.0000 |
1.1293 |
0.0000 |
|
0.9337 |
0.6352 |
0.0000 |
| N4 |
-0.6909 |
-1.0001 |
0.0000 |
|
-0.4383 |
-1.1338 |
0.0000 |
| O5 |
-1.0999 |
0.3414 |
0.0000 |
|
0.9010 |
-0.7173 |
0.0000 |
| H6 |
2.1579 |
0.7043 |
0.0000 |
|
-0.6315 |
2.1804 |
0.0000 |
| H7 |
1.1717 |
-1.8948 |
0.0000 |
|
-2.2257 |
-0.0970 |
0.0000 |
| H8 |
-0.1895 |
2.1949 |
0.0000 |
|
1.9213 |
1.0780 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4290 |
1.3568 |
2.2806 |
2.2282 |
1.0811 |
2.2707 |
2.2464 |
| C2 |
1.4290 |
| 2.1802 |
1.3126 |
2.1580 |
2.2658 |
1.0844 |
3.2579 |
| C3 |
1.3568 |
2.1802 |
| 2.2387 |
1.3529 |
2.1994 |
3.2432 |
1.0823 |
| N4 |
2.2806 |
1.3126 |
2.2387 |
|
1.4025 |
3.3198 |
2.0664 |
3.2341 |
| O5 |
2.2282 |
2.1580 |
1.3529 |
1.4025 |
| 3.2780 |
3.1876 |
2.0650 |
| H6 |
1.0811 |
2.2658 |
2.1994 |
3.3198 |
3.2780 |
| 2.7799 |
2.7807 |
| H7 |
2.2707 |
1.0844 |
3.2432 |
2.0664 |
3.1876 |
2.7799 |
| 4.3103 |
| H8 |
2.2464 |
3.2579 |
1.0823 |
3.2341 |
2.0650 |
2.7807 |
4.3103 |
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Maximum atom distance is 4.3103Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.506 |
|
C1 |
C3 |
O5 |
110.634 |
|
C2 |
C1 |
C3 |
102.971 |
|
C2 |
N4 |
O5 |
105.229 |
|
C3 |
O5 |
N4 |
108.660 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.704 |
|
C1 |
C3 |
H8 |
133.834 |
|
C2 |
C1 |
H6 |
128.490 |
|
C3 |
C1 |
H6 |
128.539 |
|
N4 |
C2 |
H7 |
118.790 |
|
O5 |
C3 |
H8 |
115.532 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.