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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
CCD/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1233 |
0.3697 |
0.0000 |
|
-0.1487 |
1.1732 |
0.0000 |
| C2 |
0.6128 |
-0.9608 |
0.0000 |
|
-1.1309 |
0.1407 |
0.0000 |
| C3 |
0.0000 |
1.1206 |
0.0000 |
|
1.0120 |
0.4814 |
0.0000 |
| N4 |
-0.6903 |
-0.9803 |
0.0000 |
|
-0.5887 |
-1.0444 |
0.0000 |
| O5 |
-1.0868 |
0.3374 |
0.0000 |
|
0.7715 |
-0.8365 |
0.0000 |
| H6 |
2.1448 |
0.7001 |
0.0000 |
|
-0.2891 |
2.2376 |
0.0000 |
| H7 |
1.1481 |
-1.8951 |
0.0000 |
|
-2.2045 |
0.2227 |
0.0000 |
| H8 |
-0.1839 |
2.1803 |
0.0000 |
|
2.0479 |
0.7705 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4250 |
1.3512 |
2.2609 |
2.2104 |
1.0735 |
2.2649 |
2.2332 |
| C2 |
1.4250 |
| 2.1697 |
1.3033 |
2.1387 |
2.2595 |
1.0767 |
3.2405 |
| C3 |
1.3512 |
2.1697 |
| 2.2114 |
1.3396 |
2.1856 |
3.2268 |
1.0755 |
| N4 |
2.2609 |
1.3033 |
2.2114 |
|
1.3760 |
3.2956 |
2.0534 |
3.2008 |
| O5 |
2.2104 |
2.1387 |
1.3396 |
1.3760 |
| 3.2518 |
3.1589 |
2.0522 |
| H6 |
1.0735 |
2.2595 |
2.1856 |
3.2956 |
3.2518 |
| 2.7800 |
2.7593 |
| H7 |
2.2649 |
1.0767 |
3.2268 |
2.0534 |
3.1589 |
2.7800 |
| 4.2875 |
| H8 |
2.2332 |
3.2405 |
1.0755 |
3.2008 |
2.0522 |
2.7593 |
4.2875 |
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Maximum atom distance is 4.2875Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
111.848 |
|
C1 |
C3 |
O5 |
110.460 |
|
C2 |
C1 |
C3 |
102.769 |
|
C2 |
N4 |
O5 |
105.891 |
|
C3 |
O5 |
N4 |
109.032 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
129.201 |
|
C1 |
C3 |
H8 |
133.606 |
|
C2 |
C1 |
H6 |
128.918 |
|
C3 |
C1 |
H6 |
128.313 |
|
N4 |
C2 |
H7 |
118.951 |
|
O5 |
C3 |
H8 |
115.935 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.