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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
B3LYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1223 |
0.3675 |
0.0000 |
|
0.6052 |
1.0140 |
0.0000 |
| C2 |
0.6153 |
-0.9594 |
0.0000 |
|
-0.8006 |
0.8111 |
0.0000 |
| C3 |
0.0000 |
1.1242 |
0.0000 |
|
1.0967 |
-0.2471 |
0.0000 |
| N4 |
-0.6892 |
-0.9922 |
0.0000 |
|
-1.1194 |
-0.4542 |
0.0000 |
| O5 |
-1.0913 |
0.3451 |
0.0000 |
|
0.0968 |
-1.1405 |
0.0000 |
| H6 |
2.1458 |
0.6941 |
0.0000 |
|
1.1488 |
1.9407 |
0.0000 |
| H7 |
1.1604 |
-1.8898 |
0.0000 |
|
-1.5884 |
1.5475 |
0.0000 |
| H8 |
-0.1764 |
2.1860 |
0.0000 |
|
2.0937 |
-0.6527 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4204 |
1.3535 |
2.2650 |
2.2137 |
1.0743 |
2.2576 |
2.2346 |
| C2 |
1.4204 |
| 2.1725 |
1.3049 |
2.1480 |
2.2531 |
1.0783 |
3.2435 |
| C3 |
1.3535 |
2.1725 |
| 2.2258 |
1.3409 |
2.1884 |
3.2296 |
1.0764 |
| N4 |
2.2650 |
1.3049 |
2.2258 |
|
1.3964 |
3.2986 |
2.0560 |
3.2193 |
| O5 |
2.2137 |
2.1480 |
1.3409 |
1.3964 |
| 3.2558 |
3.1725 |
2.0557 |
| H6 |
1.0743 |
2.2531 |
2.1884 |
3.2986 |
3.2558 |
| 2.7653 |
2.7601 |
| H7 |
2.2576 |
1.0783 |
3.2296 |
2.0560 |
3.1725 |
2.7653 |
| 4.2894 |
| H8 |
2.2346 |
3.2435 |
1.0764 |
3.2193 |
2.0557 |
2.7601 |
4.2894 |
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Maximum atom distance is 4.2894Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.352 |
|
C1 |
C3 |
O5 |
110.487 |
|
C2 |
C1 |
C3 |
103.079 |
|
C2 |
N4 |
O5 |
105.294 |
|
C3 |
O5 |
N4 |
108.788 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.720 |
|
C1 |
C3 |
H8 |
133.425 |
|
C2 |
C1 |
H6 |
128.609 |
|
C3 |
C1 |
H6 |
128.312 |
|
N4 |
C2 |
H7 |
118.928 |
|
O5 |
C3 |
H8 |
116.088 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.