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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
CBS-Q
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1188 |
0.3685 |
0.0000 |
|
0.7306 |
0.9239 |
0.0000 |
| C2 |
0.5938 |
-0.9618 |
0.0000 |
|
-0.6991 |
0.8882 |
0.0000 |
| C3 |
0.0000 |
1.1094 |
0.0000 |
|
1.0418 |
-0.3814 |
0.0000 |
| N4 |
-0.6874 |
-0.9637 |
0.0000 |
|
-1.1413 |
-0.3142 |
0.0000 |
| O5 |
-1.0679 |
0.3365 |
0.0000 |
|
-0.0511 |
-1.1185 |
0.0000 |
| H6 |
2.1399 |
0.6893 |
0.0000 |
|
1.3830 |
1.7725 |
0.0000 |
| H7 |
1.1219 |
-1.8966 |
0.0000 |
|
-1.3953 |
1.7056 |
0.0000 |
| H8 |
-0.1819 |
2.1656 |
0.0000 |
|
1.9711 |
-0.9153 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4302 |
1.3419 |
2.2444 |
2.1870 |
1.0703 |
2.2651 |
2.2185 |
| C2 |
1.4302 |
| 2.1547 |
1.2812 |
2.1088 |
2.2620 |
1.0736 |
3.2222 |
| C3 |
1.3419 |
2.1547 |
| 2.1841 |
1.3183 |
2.1807 |
3.2085 |
1.0718 |
| N4 |
2.2444 |
1.2812 |
2.1841 |
|
1.3548 |
3.2751 |
2.0357 |
3.1699 |
| O5 |
2.1870 |
2.1088 |
1.3183 |
1.3548 |
| 3.2272 |
3.1276 |
2.0324 |
| H6 |
1.0703 |
2.2620 |
2.1807 |
3.2751 |
3.2272 |
| 2.7791 |
2.7514 |
| H7 |
2.2651 |
1.0736 |
3.2085 |
2.0357 |
3.1276 |
2.7791 |
| 4.2663 |
| H8 |
2.2185 |
3.2222 |
1.0718 |
3.1699 |
2.0324 |
2.7514 |
4.2663 |
|
Maximum atom distance is 4.2663Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
111.622 |
|
C1 |
C3 |
O5 |
110.592 |
|
C2 |
C1 |
C3 |
101.977 |
|
C2 |
N4 |
O5 |
106.227 |
|
C3 |
O5 |
N4 |
109.581 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.996 |
|
C1 |
C3 |
H8 |
133.286 |
|
C2 |
C1 |
H6 |
128.981 |
|
C3 |
C1 |
H6 |
129.042 |
|
N4 |
C2 |
H7 |
119.382 |
|
O5 |
C3 |
H8 |
116.122 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.