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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
MP3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1239 |
0.3715 |
0.0000 |
|
0.7838 |
0.8871 |
0.0000 |
| C2 |
0.6141 |
-0.9595 |
0.0000 |
|
-0.6405 |
0.9421 |
0.0000 |
| C3 |
0.0000 |
1.1212 |
0.0000 |
|
1.0308 |
-0.4412 |
0.0000 |
| N4 |
-0.6897 |
-0.9829 |
0.0000 |
|
-1.1750 |
-0.2473 |
0.0000 |
| O5 |
-1.0888 |
0.3368 |
0.0000 |
|
-0.1188 |
-1.1335 |
0.0000 |
| H6 |
2.1454 |
0.6995 |
0.0000 |
|
1.4873 |
1.6971 |
0.0000 |
| H7 |
1.1518 |
-1.8914 |
0.0000 |
|
-1.2856 |
1.8032 |
0.0000 |
| H8 |
-0.1867 |
2.1791 |
0.0000 |
|
1.9299 |
-1.0291 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4254 |
1.3510 |
2.2636 |
2.2130 |
1.0728 |
2.2631 |
2.2328 |
| C2 |
1.4254 |
| 2.1695 |
1.3040 |
2.1401 |
2.2578 |
1.0759 |
3.2392 |
| C3 |
1.3510 |
2.1695 |
| 2.2143 |
1.3420 |
2.1865 |
3.2253 |
1.0743 |
| N4 |
2.2636 |
1.3040 |
2.2143 |
|
1.3787 |
3.2968 |
2.0535 |
3.2018 |
| O5 |
2.2130 |
2.1401 |
1.3420 |
1.3787 |
| 3.2545 |
3.1599 |
2.0514 |
| H6 |
1.0728 |
2.2578 |
2.1865 |
3.2968 |
3.2545 |
| 2.7749 |
2.7619 |
| H7 |
2.2631 |
1.0759 |
3.2253 |
2.0535 |
3.1599 |
2.7749 |
| 4.2850 |
| H8 |
2.2328 |
3.2392 |
1.0743 |
3.2018 |
2.0514 |
2.7619 |
4.2850 |
|
Maximum atom distance is 4.2850Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
111.986 |
|
C1 |
C3 |
O5 |
110.522 |
|
C2 |
C1 |
C3 |
102.746 |
|
C2 |
N4 |
O5 |
105.798 |
|
C3 |
O5 |
N4 |
108.947 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
129.053 |
|
C1 |
C3 |
H8 |
133.716 |
|
C2 |
C1 |
H6 |
128.762 |
|
C3 |
C1 |
H6 |
128.492 |
|
N4 |
C2 |
H7 |
118.961 |
|
O5 |
C3 |
H8 |
115.762 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.