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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/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1274 |
0.3671 |
0.0000 |
|
-0.0034 |
1.1857 |
0.0000 |
| C2 |
0.6180 |
-0.9602 |
0.0000 |
|
-1.1052 |
0.2872 |
0.0000 |
| C3 |
0.0000 |
1.1261 |
0.0000 |
|
1.0698 |
0.3517 |
0.0000 |
| N4 |
-0.6938 |
-0.9919 |
0.0000 |
|
-0.7256 |
-0.9689 |
0.0000 |
| O5 |
-1.0924 |
0.3449 |
0.0000 |
|
0.6689 |
-0.9301 |
0.0000 |
| H6 |
2.1532 |
0.6940 |
0.0000 |
|
-0.0132 |
2.2622 |
0.0000 |
| H7 |
1.1571 |
-1.8960 |
0.0000 |
|
-2.1625 |
0.5071 |
0.0000 |
| H8 |
-0.1863 |
2.1878 |
0.0000 |
|
2.1366 |
0.5063 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4217 |
1.3591 |
2.2724 |
2.2200 |
1.0766 |
2.2633 |
2.2452 |
| C2 |
1.4217 |
| 2.1760 |
1.3122 |
2.1515 |
2.2568 |
1.0799 |
3.2492 |
| C3 |
1.3591 |
2.1760 |
| 2.2288 |
1.3430 |
2.1961 |
3.2361 |
1.0779 |
| N4 |
2.2724 |
1.3122 |
2.2288 |
|
1.3950 |
3.3087 |
2.0599 |
3.2199 |
| O5 |
2.2200 |
2.1515 |
1.3430 |
1.3950 |
| 3.2643 |
3.1752 |
2.0536 |
| H6 |
1.0766 |
2.2568 |
2.1961 |
3.3087 |
3.2643 |
| 2.7750 |
2.7757 |
| H7 |
2.2633 |
1.0799 |
3.2361 |
2.0599 |
3.1752 |
2.7750 |
| 4.2991 |
| H8 |
2.2452 |
3.2492 |
1.0779 |
3.2199 |
2.0536 |
2.7757 |
4.2991 |
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Maximum atom distance is 4.2991Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.378 |
|
C1 |
C3 |
O5 |
110.479 |
|
C2 |
C1 |
C3 |
102.956 |
|
C2 |
N4 |
O5 |
105.222 |
|
C3 |
O5 |
N4 |
108.965 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
129.059 |
|
C1 |
C3 |
H8 |
133.903 |
|
C2 |
C1 |
H6 |
128.675 |
|
C3 |
C1 |
H6 |
128.369 |
|
N4 |
C2 |
H7 |
118.564 |
|
O5 |
C3 |
H8 |
115.618 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.