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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
HSEh1PBE/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1240 |
0.3639 |
0.0000 |
|
0.7594 |
0.9051 |
0.0000 |
| C2 |
0.6104 |
-0.9579 |
0.0000 |
|
-0.6586 |
0.9255 |
0.0000 |
| C3 |
0.0000 |
1.1196 |
0.0000 |
|
1.0376 |
-0.4204 |
0.0000 |
| N4 |
-0.6937 |
-0.9780 |
0.0000 |
|
-1.1670 |
-0.2756 |
0.0000 |
| O5 |
-1.0830 |
0.3395 |
0.0000 |
|
-0.0920 |
-1.1312 |
0.0000 |
| H6 |
2.1503 |
0.6906 |
0.0000 |
|
1.4476 |
1.7336 |
0.0000 |
| H7 |
1.1462 |
-1.8967 |
0.0000 |
|
-1.3275 |
1.7745 |
0.0000 |
| H8 |
-0.1832 |
2.1828 |
0.0000 |
|
1.9542 |
-0.9894 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4181 |
1.3544 |
2.2594 |
2.2071 |
1.0771 |
2.2608 |
2.2398 |
| C2 |
1.4181 |
| 2.1653 |
1.3043 |
2.1333 |
2.2558 |
1.0809 |
3.2394 |
| C3 |
1.3544 |
2.1653 |
| 2.2094 |
1.3347 |
2.1927 |
3.2267 |
1.0788 |
| N4 |
2.2594 |
1.3043 |
2.2094 |
|
1.3739 |
3.2974 |
2.0565 |
3.2018 |
| O5 |
2.2071 |
2.1333 |
1.3347 |
1.3739 |
| 3.2523 |
3.1575 |
2.0511 |
| H6 |
1.0771 |
2.2558 |
2.1927 |
3.2974 |
3.2523 |
| 2.7754 |
2.7697 |
| H7 |
2.2608 |
1.0809 |
3.2267 |
2.0565 |
3.1575 |
2.7754 |
| 4.2906 |
| H8 |
2.2398 |
3.2394 |
1.0788 |
3.2018 |
2.0511 |
2.7697 |
4.2906 |
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Maximum atom distance is 4.2906Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.117 |
|
C1 |
C3 |
O5 |
110.322 |
|
C2 |
C1 |
C3 |
102.681 |
|
C2 |
N4 |
O5 |
105.575 |
|
C3 |
O5 |
N4 |
109.305 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
129.057 |
|
C1 |
C3 |
H8 |
133.689 |
|
C2 |
C1 |
H6 |
128.890 |
|
C3 |
C1 |
H6 |
128.429 |
|
N4 |
C2 |
H7 |
118.826 |
|
O5 |
C3 |
H8 |
115.989 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.