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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
TPSSh/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1277 |
0.3682 |
0.0000 |
|
-0.0064 |
1.1863 |
0.0000 |
| C2 |
0.6179 |
-0.9590 |
0.0000 |
|
-1.1049 |
0.2837 |
0.0000 |
| C3 |
0.0000 |
1.1266 |
0.0000 |
|
1.0691 |
0.3555 |
0.0000 |
| N4 |
-0.6931 |
-0.9954 |
0.0000 |
|
-0.7259 |
-0.9718 |
0.0000 |
| O5 |
-1.0932 |
0.3455 |
0.0000 |
|
0.6728 |
-0.9283 |
0.0000 |
| H6 |
2.1550 |
0.6953 |
0.0000 |
|
-0.0203 |
2.2642 |
0.0000 |
| H7 |
1.1592 |
-1.8952 |
0.0000 |
|
-2.1642 |
0.5019 |
0.0000 |
| H8 |
-0.1903 |
2.1887 |
0.0000 |
|
2.1370 |
0.5101 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4217 |
1.3590 |
2.2748 |
2.2210 |
1.0781 |
2.2637 |
2.2475 |
| C2 |
1.4217 |
| 2.1752 |
1.3115 |
2.1516 |
2.2581 |
1.0815 |
3.2498 |
| C3 |
1.3590 |
2.1752 |
| 2.2324 |
1.3436 |
2.1977 |
3.2366 |
1.0790 |
| N4 |
2.2748 |
1.3115 |
2.2324 |
|
1.3993 |
3.3121 |
2.0592 |
3.2236 |
| O5 |
2.2210 |
2.1516 |
1.3436 |
1.3993 |
| 3.2669 |
3.1771 |
2.0525 |
| H6 |
1.0781 |
2.2581 |
2.1977 |
3.3121 |
3.2669 |
| 2.7753 |
2.7804 |
| H7 |
2.2637 |
1.0815 |
3.2366 |
2.0592 |
3.1771 |
2.7753 |
| 4.3012 |
| H8 |
2.2475 |
3.2498 |
1.0790 |
3.2236 |
2.0525 |
2.7804 |
4.3012 |
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Maximum atom distance is 4.3012Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.607 |
|
C1 |
C3 |
O5 |
110.531 |
|
C2 |
C1 |
C3 |
102.908 |
|
C2 |
N4 |
O5 |
105.022 |
|
C3 |
O5 |
N4 |
108.932 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.954 |
|
C1 |
C3 |
H8 |
134.079 |
|
C2 |
C1 |
H6 |
128.673 |
|
C3 |
C1 |
H6 |
128.419 |
|
N4 |
C2 |
H7 |
118.439 |
|
O5 |
C3 |
H8 |
115.390 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.