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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
B97D3/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1316 |
0.3879 |
0.0000 |
|
0.4447 |
1.1105 |
0.0000 |
| C2 |
0.6506 |
-0.9624 |
0.0000 |
|
-0.9282 |
0.6985 |
0.0000 |
| C3 |
0.0000 |
1.1577 |
0.0000 |
|
1.1562 |
-0.0586 |
0.0000 |
| N4 |
-0.6832 |
-1.0724 |
0.0000 |
|
-1.1056 |
-0.6280 |
0.0000 |
| O5 |
-1.1441 |
0.3665 |
0.0000 |
|
0.3081 |
-1.1612 |
0.0000 |
| H6 |
2.1590 |
0.7179 |
0.0000 |
|
0.8263 |
2.1199 |
0.0000 |
| H7 |
1.2439 |
-1.8686 |
0.0000 |
|
-1.8033 |
1.3369 |
0.0000 |
| H8 |
-0.1613 |
2.2264 |
0.0000 |
|
2.2154 |
-0.2738 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4334 |
1.3686 |
2.3293 |
2.2758 |
1.0791 |
2.2593 |
2.2476 |
| C2 |
1.4334 |
| 2.2176 |
1.3383 |
2.2332 |
2.2580 |
1.0832 |
3.2905 |
| C3 |
1.3686 |
2.2176 |
| 2.3324 |
1.3910 |
2.2034 |
3.2719 |
1.0808 |
| N4 |
2.3293 |
1.3383 |
2.3324 |
|
1.5110 |
3.3591 |
2.0850 |
3.3398 |
| O5 |
2.2758 |
2.2332 |
1.3910 |
1.5110 |
| 3.3218 |
3.2708 |
2.1036 |
| H6 |
1.0791 |
2.2580 |
2.2034 |
3.3591 |
3.3218 |
| 2.7437 |
2.7676 |
| H7 |
2.2593 |
1.0832 |
3.2719 |
2.0850 |
3.2708 |
2.7437 |
| 4.3294 |
| H8 |
2.2476 |
3.2905 |
1.0808 |
3.3398 |
2.1036 |
2.7676 |
4.3294 |
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Maximum atom distance is 4.3294Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
114.322 |
|
C1 |
C3 |
O5 |
111.112 |
|
C2 |
C1 |
C3 |
104.620 |
|
C2 |
N4 |
O5 |
103.046 |
|
C3 |
O5 |
N4 |
106.900 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
127.185 |
|
C1 |
C3 |
H8 |
132.809 |
|
C2 |
C1 |
H6 |
127.413 |
|
C3 |
C1 |
H6 |
127.967 |
|
N4 |
C2 |
H7 |
118.492 |
|
O5 |
C3 |
H8 |
116.079 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.