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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
CCSD=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1212 |
0.3688 |
0.0000 |
|
-0.2410 |
1.1554 |
0.0000 |
| C2 |
0.6115 |
-0.9566 |
0.0000 |
|
-1.1341 |
0.0514 |
0.0000 |
| C3 |
0.0000 |
1.1164 |
0.0000 |
|
0.9669 |
0.5581 |
0.0000 |
| N4 |
-0.6876 |
-0.9813 |
0.0000 |
|
-0.5061 |
-1.0860 |
0.0000 |
| O5 |
-1.0867 |
0.3390 |
0.0000 |
|
0.8368 |
-0.7718 |
0.0000 |
| H6 |
2.1379 |
0.6955 |
0.0000 |
|
-0.4663 |
2.1993 |
0.0000 |
| H7 |
1.1504 |
-1.8823 |
0.0000 |
|
-2.2053 |
0.0554 |
0.0000 |
| H8 |
-0.1770 |
2.1716 |
0.0000 |
|
1.9693 |
0.9322 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4200 |
1.3476 |
2.2571 |
2.2081 |
1.0679 |
2.2513 |
2.2215 |
| C2 |
1.4200 |
| 2.1613 |
1.2993 |
2.1360 |
2.2493 |
1.0711 |
3.2260 |
| C3 |
1.3476 |
2.1613 |
| 2.2075 |
1.3362 |
2.1789 |
3.2118 |
1.0699 |
| N4 |
2.2571 |
1.2993 |
2.2075 |
|
1.3792 |
3.2855 |
2.0469 |
3.1939 |
| O5 |
2.2081 |
2.1360 |
1.3362 |
1.3792 |
| 3.2442 |
3.1525 |
2.0460 |
| H6 |
1.0679 |
2.2493 |
2.1789 |
3.2855 |
3.2442 |
| 2.7605 |
2.7454 |
| H7 |
2.2513 |
1.0711 |
3.2118 |
2.0469 |
3.1525 |
2.7605 |
| 4.2656 |
| H8 |
2.2215 |
3.2260 |
1.0699 |
3.1939 |
2.0460 |
2.7454 |
4.2656 |
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Maximum atom distance is 4.2656Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.123 |
|
C1 |
C3 |
O5 |
110.724 |
|
C2 |
C1 |
C3 |
102.661 |
|
C2 |
N4 |
O5 |
105.733 |
|
C3 |
O5 |
N4 |
108.758 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.759 |
|
C1 |
C3 |
H8 |
133.220 |
|
C2 |
C1 |
H6 |
128.848 |
|
C3 |
C1 |
H6 |
128.491 |
|
N4 |
C2 |
H7 |
119.117 |
|
O5 |
C3 |
H8 |
116.056 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.