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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
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1298 |
0.3674 |
0.0000 |
|
-0.2168 |
1.1681 |
0.0000 |
| C2 |
0.6222 |
-0.9606 |
0.0000 |
|
-1.1412 |
0.0878 |
0.0000 |
| C3 |
0.0000 |
1.1299 |
0.0000 |
|
0.9927 |
0.5396 |
0.0000 |
| N4 |
-0.6945 |
-0.9996 |
0.0000 |
|
-0.5465 |
-1.0876 |
0.0000 |
| O5 |
-1.1001 |
0.3474 |
0.0000 |
|
0.8306 |
-0.8006 |
0.0000 |
| H6 |
2.1614 |
0.6980 |
0.0000 |
|
-0.4190 |
2.2323 |
0.0000 |
| H7 |
1.1711 |
-1.8993 |
0.0000 |
|
-2.2280 |
0.1218 |
0.0000 |
| H8 |
-0.1820 |
2.1999 |
0.0000 |
|
2.0197 |
0.8908 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4217 |
1.3631 |
2.2796 |
2.2300 |
1.0832 |
2.2670 |
2.2537 |
| C2 |
1.4217 |
| 2.1811 |
1.3173 |
2.1627 |
2.2628 |
1.0874 |
3.2612 |
| C3 |
1.3631 |
2.1811 |
| 2.2399 |
1.3500 |
2.2041 |
3.2477 |
1.0854 |
| N4 |
2.2796 |
1.3173 |
2.2399 |
|
1.4067 |
3.3223 |
2.0712 |
3.2403 |
| O5 |
2.2300 |
2.1627 |
1.3500 |
1.4067 |
| 3.2803 |
3.1947 |
2.0675 |
| H6 |
1.0832 |
2.2628 |
2.2041 |
3.3223 |
3.2803 |
| 2.7797 |
2.7833 |
| H7 |
2.2670 |
1.0874 |
3.2477 |
2.0712 |
3.1947 |
2.7797 |
| 4.3167 |
| H8 |
2.2537 |
3.2612 |
1.0854 |
3.2403 |
2.0675 |
2.7833 |
4.3167 |
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Maximum atom distance is 4.3167Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.614 |
|
C1 |
C3 |
O5 |
110.561 |
|
C2 |
C1 |
C3 |
103.096 |
|
C2 |
N4 |
O5 |
105.062 |
|
C3 |
O5 |
N4 |
108.667 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.762 |
|
C1 |
C3 |
H8 |
133.668 |
|
C2 |
C1 |
H6 |
128.692 |
|
C3 |
C1 |
H6 |
128.212 |
|
N4 |
C2 |
H7 |
118.624 |
|
O5 |
C3 |
H8 |
115.771 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.