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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/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1270 |
0.3676 |
0.0000 |
|
0.0715 |
1.1833 |
0.0000 |
| C2 |
0.6220 |
-0.9618 |
0.0000 |
|
-1.0876 |
0.3594 |
0.0000 |
| C3 |
0.0000 |
1.1316 |
0.0000 |
|
1.0950 |
0.2854 |
0.0000 |
| N4 |
-0.6924 |
-1.0021 |
0.0000 |
|
-0.7951 |
-0.9227 |
0.0000 |
| O5 |
-1.0993 |
0.3490 |
0.0000 |
|
0.6150 |
-0.9757 |
0.0000 |
| H6 |
2.1544 |
0.6960 |
0.0000 |
|
0.1302 |
2.2603 |
0.0000 |
| H7 |
1.1715 |
-1.8947 |
0.0000 |
|
-2.1289 |
0.6558 |
0.0000 |
| H8 |
-0.1792 |
2.1971 |
0.0000 |
|
2.1713 |
0.3807 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4221 |
1.3615 |
2.2773 |
2.2264 |
1.0786 |
2.2627 |
2.2480 |
| C2 |
1.4221 |
| 2.1838 |
1.3150 |
2.1636 |
2.2576 |
1.0827 |
3.2590 |
| C3 |
1.3615 |
2.1838 |
| 2.2432 |
1.3494 |
2.1980 |
3.2451 |
1.0805 |
| N4 |
2.2773 |
1.3150 |
2.2432 |
|
1.4111 |
3.3148 |
2.0666 |
3.2401 |
| O5 |
2.2264 |
2.1636 |
1.3494 |
1.4111 |
| 3.2722 |
3.1923 |
2.0645 |
| H6 |
1.0786 |
2.2576 |
2.1980 |
3.3148 |
3.2722 |
| 2.7709 |
2.7747 |
| H7 |
2.2627 |
1.0827 |
3.2451 |
2.0666 |
3.1923 |
2.7709 |
| 4.3090 |
| H8 |
2.2480 |
3.2590 |
1.0805 |
3.2401 |
2.0645 |
2.7747 |
4.3090 |
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Maximum atom distance is 4.3090Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.553 |
|
C1 |
C3 |
O5 |
110.422 |
|
C2 |
C1 |
C3 |
103.334 |
|
C2 |
N4 |
O5 |
105.007 |
|
C3 |
O5 |
N4 |
108.684 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.702 |
|
C1 |
C3 |
H8 |
133.677 |
|
C2 |
C1 |
H6 |
128.524 |
|
C3 |
C1 |
H6 |
128.141 |
|
N4 |
C2 |
H7 |
118.744 |
|
O5 |
C3 |
H8 |
115.901 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.