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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
HSEh1PBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1290 |
0.3634 |
0.0000 |
|
0.8347 |
0.8426 |
0.0000 |
| C2 |
0.6110 |
-0.9600 |
0.0000 |
|
-0.5799 |
0.9792 |
0.0000 |
| C3 |
0.0000 |
1.1214 |
0.0000 |
|
1.0001 |
-0.5072 |
0.0000 |
| N4 |
-0.6982 |
-0.9774 |
0.0000 |
|
-1.1875 |
-0.1807 |
0.0000 |
| O5 |
-1.0845 |
0.3395 |
0.0000 |
|
-0.1877 |
-1.1208 |
0.0000 |
| H6 |
2.1626 |
0.6926 |
0.0000 |
|
1.5958 |
1.6156 |
0.0000 |
| H7 |
1.1478 |
-1.9072 |
0.0000 |
|
-1.1818 |
1.8863 |
0.0000 |
| H8 |
-0.1871 |
2.1919 |
0.0000 |
|
1.8703 |
-1.1582 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4211 |
1.3598 |
2.2663 |
2.2136 |
1.0848 |
2.2706 |
2.2529 |
| C2 |
1.4211 |
| 2.1692 |
1.3094 |
2.1363 |
2.2669 |
1.0887 |
3.2514 |
| C3 |
1.3598 |
2.1692 |
| 2.2119 |
1.3369 |
2.2047 |
3.2388 |
1.0868 |
| N4 |
2.2663 |
1.3094 |
2.2119 |
|
1.3724 |
3.3126 |
2.0669 |
3.2103 |
| O5 |
2.2136 |
2.1363 |
1.3369 |
1.3724 |
| 3.2663 |
3.1672 |
2.0584 |
| H6 |
1.0848 |
2.2669 |
2.2047 |
3.3126 |
3.2663 |
| 2.7908 |
2.7873 |
| H7 |
2.2706 |
1.0887 |
3.2388 |
2.0669 |
3.1672 |
2.7908 |
| 4.3110 |
| H8 |
2.2529 |
3.2514 |
1.0868 |
3.2103 |
2.0584 |
2.7873 |
4.3110 |
|
Maximum atom distance is 4.3110Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.135 |
|
C1 |
C3 |
O5 |
110.334 |
|
C2 |
C1 |
C3 |
102.503 |
|
C2 |
N4 |
O5 |
105.586 |
|
C3 |
O5 |
N4 |
109.441 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
129.085 |
|
C1 |
C3 |
H8 |
133.788 |
|
C2 |
C1 |
H6 |
129.040 |
|
C3 |
C1 |
H6 |
128.457 |
|
N4 |
C2 |
H7 |
118.780 |
|
O5 |
C3 |
H8 |
115.878 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.