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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
BLYP/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1329 |
0.3728 |
0.0000 |
|
-0.4304 |
1.1123 |
0.0000 |
| C2 |
0.6273 |
-0.9651 |
0.0000 |
|
-1.1440 |
-0.1273 |
0.0000 |
| C3 |
0.0000 |
1.1386 |
0.0000 |
|
0.8802 |
0.7223 |
0.0000 |
| N4 |
-0.6933 |
-1.0172 |
0.0000 |
|
-0.3466 |
-1.1812 |
0.0000 |
| O5 |
-1.1092 |
0.3540 |
0.0000 |
|
0.9773 |
-0.6329 |
0.0000 |
| H6 |
2.1647 |
0.7019 |
0.0000 |
|
-0.8305 |
2.1186 |
0.0000 |
| H7 |
1.1822 |
-1.9000 |
0.0000 |
|
-2.2188 |
-0.2913 |
0.0000 |
| H8 |
-0.1817 |
2.2079 |
0.0000 |
|
1.8221 |
1.2601 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4303 |
1.3674 |
2.2950 |
2.2421 |
1.0830 |
2.2734 |
2.2573 |
| C2 |
1.4303 |
| 2.1952 |
1.3215 |
2.1806 |
2.2677 |
1.0873 |
3.2745 |
| C3 |
1.3674 |
2.1952 |
| 2.2646 |
1.3586 |
2.2083 |
3.2605 |
1.0846 |
| N4 |
2.2950 |
1.3215 |
2.2646 |
|
1.4329 |
3.3351 |
2.0729 |
3.2654 |
| O5 |
2.2421 |
2.1806 |
1.3586 |
1.4329 |
| 3.2923 |
3.2142 |
2.0729 |
| H6 |
1.0830 |
2.2677 |
2.2083 |
3.3351 |
3.2923 |
| 2.7812 |
2.7881 |
| H7 |
2.2734 |
1.0873 |
3.2605 |
2.0729 |
3.2142 |
2.7812 |
| 4.3284 |
| H8 |
2.2573 |
3.2745 |
1.0846 |
3.2654 |
2.0729 |
2.7881 |
4.3284 |
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Maximum atom distance is 4.3284Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.964 |
|
C1 |
C3 |
O5 |
110.668 |
|
C2 |
C1 |
C3 |
103.354 |
|
C2 |
N4 |
O5 |
104.612 |
|
C3 |
O5 |
N4 |
108.402 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.605 |
|
C1 |
C3 |
H8 |
133.701 |
|
C2 |
C1 |
H6 |
128.389 |
|
C3 |
C1 |
H6 |
128.257 |
|
N4 |
C2 |
H7 |
118.431 |
|
O5 |
C3 |
H8 |
115.631 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.