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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1415 |
0.3892 |
0.0000 |
|
-0.0490 |
1.2051 |
0.0000 |
| C2 |
0.6637 |
-0.9660 |
0.0000 |
|
-1.1405 |
0.2704 |
0.0000 |
| C3 |
0.0000 |
1.1570 |
0.0000 |
|
1.0790 |
0.4175 |
0.0000 |
| N4 |
-0.7065 |
-1.0429 |
0.0000 |
|
-0.7177 |
-1.0353 |
0.0000 |
| O5 |
-1.1429 |
0.3425 |
0.0000 |
|
0.7319 |
-0.9423 |
0.0000 |
| H6 |
2.1795 |
0.7299 |
0.0000 |
|
-0.1058 |
2.2960 |
0.0000 |
| H7 |
1.2527 |
-1.8922 |
0.0000 |
|
-2.2168 |
0.4855 |
0.0000 |
| H8 |
-0.1748 |
2.2415 |
0.0000 |
|
2.1536 |
0.6459 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4370 |
1.3757 |
2.3380 |
2.2849 |
1.0924 |
2.2841 |
2.2724 |
| C2 |
1.4370 |
| 2.2244 |
1.3724 |
2.2308 |
2.2746 |
1.0976 |
3.3154 |
| C3 |
1.3757 |
2.2244 |
| 2.3105 |
1.4034 |
2.2209 |
3.2965 |
1.0986 |
| N4 |
2.3380 |
1.3724 |
2.3105 |
|
1.4525 |
3.3870 |
2.1354 |
3.3272 |
| O5 |
2.2849 |
2.2308 |
1.4034 |
1.4525 |
| 3.3449 |
3.2761 |
2.1316 |
| H6 |
1.0924 |
2.2746 |
2.2209 |
3.3870 |
3.3449 |
| 2.7811 |
2.7978 |
| H7 |
2.2841 |
1.0976 |
3.2965 |
2.1354 |
3.2761 |
2.7811 |
| 4.3733 |
| H8 |
2.2724 |
3.3154 |
1.0986 |
3.3272 |
2.1316 |
2.7978 |
4.3733 |
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Maximum atom distance is 4.3733Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.631 |
|
C1 |
C3 |
O5 |
110.602 |
|
C2 |
C1 |
C3 |
104.503 |
|
C2 |
N4 |
O5 |
104.274 |
|
C3 |
O5 |
N4 |
107.990 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.126 |
|
C1 |
C3 |
H8 |
133.080 |
|
C2 |
C1 |
H6 |
127.594 |
|
C3 |
C1 |
H6 |
127.903 |
|
N4 |
C2 |
H7 |
119.243 |
|
O5 |
C3 |
H8 |
116.318 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.