|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H3NO (Isoxazole)
1A' CS
1910171554
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H INChIKey=CTAPFRYPJLPFDF-UHFFFAOYSA-N
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1341 |
0.3666 |
0.0000 |
|
0.7688 |
0.9108 |
0.0000 |
| C2 |
0.6224 |
-0.9618 |
0.0000 |
|
-0.6544 |
0.9403 |
0.0000 |
| C3 |
0.0000 |
1.1297 |
0.0000 |
|
1.0456 |
-0.4278 |
0.0000 |
| N4 |
-0.6996 |
-0.9963 |
0.0000 |
|
-1.1870 |
-0.2702 |
0.0000 |
| O5 |
-1.0987 |
0.3464 |
0.0000 |
|
-0.0955 |
-1.1481 |
0.0000 |
| H6 |
2.1670 |
0.6986 |
0.0000 |
|
1.4672 |
1.7410 |
0.0000 |
| H7 |
1.1698 |
-1.9034 |
0.0000 |
|
-1.3186 |
1.8035 |
0.0000 |
| H8 |
-0.1889 |
2.2005 |
0.0000 |
|
1.9651 |
-1.0082 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4235 |
1.3669 |
2.2847 |
2.2329 |
1.0849 |
2.2703 |
2.2613 |
| C2 |
1.4235 |
| 2.1821 |
1.3224 |
2.1619 |
2.2677 |
1.0892 |
3.2647 |
| C3 |
1.3669 |
2.1821 |
| 2.2381 |
1.3494 |
2.2095 |
3.2509 |
1.0873 |
| N4 |
2.2847 |
1.3224 |
2.2381 |
|
1.4007 |
3.3301 |
2.0779 |
3.2373 |
| O5 |
2.2329 |
2.1619 |
1.3494 |
1.4007 |
| 3.2847 |
3.1950 |
2.0653 |
| H6 |
1.0849 |
2.2677 |
2.2095 |
3.3301 |
3.2847 |
| 2.7865 |
2.7940 |
| H7 |
2.2703 |
1.0892 |
3.2509 |
2.0779 |
3.1950 |
2.7865 |
| 4.3230 |
| H8 |
2.2613 |
3.2647 |
1.0873 |
3.2373 |
2.0653 |
2.7940 |
4.3230 |
|
Maximum atom distance is 4.3230Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.559 |
|
C1 |
C3 |
O5 |
110.578 |
|
C2 |
C1 |
C3 |
102.870 |
|
C2 |
N4 |
O5 |
105.063 |
|
C3 |
O5 |
N4 |
108.930 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.763 |
|
C1 |
C3 |
H8 |
133.941 |
|
C2 |
C1 |
H6 |
128.879 |
|
C3 |
C1 |
H6 |
128.251 |
|
N4 |
C2 |
H7 |
118.678 |
|
O5 |
C3 |
H8 |
115.481 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.