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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
B2PLYP=FULL/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1274 |
0.3681 |
0.0000 |
|
0.6934 |
0.9622 |
0.0000 |
| C2 |
0.6210 |
-0.9589 |
0.0000 |
|
-0.7248 |
0.8831 |
0.0000 |
| C3 |
0.0000 |
1.1286 |
0.0000 |
|
1.0752 |
-0.3431 |
0.0000 |
| N4 |
-0.6943 |
-0.9971 |
0.0000 |
|
-1.1610 |
-0.3583 |
0.0000 |
| O5 |
-1.0958 |
0.3448 |
0.0000 |
|
-0.0047 |
-1.1488 |
0.0000 |
| H6 |
2.1522 |
0.6949 |
0.0000 |
|
1.3163 |
1.8391 |
0.0000 |
| H7 |
1.1668 |
-1.8899 |
0.0000 |
|
-1.4457 |
1.6862 |
0.0000 |
| H8 |
-0.1829 |
2.1902 |
0.0000 |
|
2.0309 |
-0.8401 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4203 |
1.3600 |
2.2765 |
2.2233 |
1.0757 |
2.2583 |
2.2443 |
| C2 |
1.4203 |
| 2.1779 |
1.3158 |
2.1557 |
2.2539 |
1.0792 |
3.2501 |
| C3 |
1.3600 |
2.1779 |
| 2.2362 |
1.3473 |
2.1955 |
3.2362 |
1.0772 |
| N4 |
2.2765 |
1.3158 |
2.2362 |
|
1.4007 |
3.3115 |
2.0642 |
3.2281 |
| O5 |
2.2233 |
2.1557 |
1.3473 |
1.4007 |
| 3.2669 |
3.1802 |
2.0588 |
| H6 |
1.0757 |
2.2539 |
2.1955 |
3.3115 |
3.2669 |
| 2.7663 |
2.7728 |
| H7 |
2.2583 |
1.0792 |
3.2362 |
2.0642 |
3.1802 |
2.7663 |
| 4.2975 |
| H8 |
2.2443 |
3.2501 |
1.0772 |
3.2281 |
2.0588 |
2.7728 |
4.2975 |
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Maximum atom distance is 4.2975Å
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 |
103.114 |
|
C2 |
N4 |
O5 |
104.994 |
|
C3 |
O5 |
N4 |
108.917 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.727 |
|
C1 |
C3 |
H8 |
133.779 |
|
C2 |
C1 |
H6 |
128.579 |
|
C3 |
C1 |
H6 |
128.307 |
|
N4 |
C2 |
H7 |
118.720 |
|
O5 |
C3 |
H8 |
115.799 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.