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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
BLYP/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1291 |
0.3716 |
0.0000 |
|
0.4680 |
1.0927 |
0.0000 |
| C2 |
0.6271 |
-0.9641 |
0.0000 |
|
-0.9063 |
0.7082 |
0.0000 |
| C3 |
0.0000 |
1.1372 |
0.0000 |
|
1.1330 |
-0.0984 |
0.0000 |
| N4 |
-0.6900 |
-1.0177 |
0.0000 |
|
-1.0736 |
-0.5994 |
0.0000 |
| O5 |
-1.1089 |
0.3556 |
0.0000 |
|
0.2583 |
-1.1355 |
0.0000 |
| H6 |
2.1582 |
0.7011 |
0.0000 |
|
0.8852 |
2.0894 |
0.0000 |
| H7 |
1.1834 |
-1.8954 |
0.0000 |
|
-1.7859 |
1.3429 |
0.0000 |
| H8 |
-0.1769 |
2.2052 |
0.0000 |
|
2.1816 |
-0.3671 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4270 |
1.3642 |
2.2890 |
2.2381 |
1.0806 |
2.2677 |
2.2511 |
| C2 |
1.4270 |
| 2.1929 |
1.3182 |
2.1807 |
2.2622 |
1.0848 |
3.2697 |
| C3 |
1.3642 |
2.1929 |
| 2.2627 |
1.3567 |
2.2018 |
3.2553 |
1.0825 |
| N4 |
2.2890 |
1.3182 |
2.2627 |
|
1.4357 |
3.3266 |
2.0688 |
3.2634 |
| O5 |
2.2381 |
2.1807 |
1.3567 |
1.4357 |
| 3.2853 |
3.2127 |
2.0711 |
| H6 |
1.0806 |
2.2622 |
2.2018 |
3.3266 |
3.2853 |
| 2.7735 |
2.7776 |
| H7 |
2.2677 |
1.0848 |
3.2553 |
2.0688 |
3.2127 |
2.7735 |
| 4.3203 |
| H8 |
2.2511 |
3.2697 |
1.0825 |
3.2634 |
2.0711 |
2.7776 |
4.3203 |
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Maximum atom distance is 4.3203Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.924 |
|
C1 |
C3 |
O5 |
110.681 |
|
C2 |
C1 |
C3 |
103.543 |
|
C2 |
N4 |
O5 |
104.637 |
|
C3 |
O5 |
N4 |
108.215 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.552 |
|
C1 |
C3 |
H8 |
133.547 |
|
C2 |
C1 |
H6 |
128.348 |
|
C3 |
C1 |
H6 |
128.108 |
|
N4 |
C2 |
H7 |
118.524 |
|
O5 |
C3 |
H8 |
115.773 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.