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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
B97D3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1332 |
0.3688 |
0.0000 |
|
0.6198 |
1.0179 |
0.0000 |
| C2 |
0.6245 |
-0.9648 |
0.0000 |
|
-0.7951 |
0.8298 |
0.0000 |
| C3 |
0.0000 |
1.1368 |
0.0000 |
|
1.1063 |
-0.2617 |
0.0000 |
| N4 |
-0.6975 |
-1.0049 |
0.0000 |
|
-1.1385 |
-0.4475 |
0.0000 |
| O5 |
-1.1022 |
0.3486 |
0.0000 |
|
0.0856 |
-1.1528 |
0.0000 |
| H6 |
2.1648 |
0.6972 |
0.0000 |
|
1.1768 |
1.9462 |
0.0000 |
| H7 |
1.1739 |
-1.9016 |
0.0000 |
|
-1.5804 |
1.5801 |
0.0000 |
| H8 |
-0.1852 |
2.2046 |
0.0000 |
|
2.1028 |
-0.6877 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4273 |
1.3689 |
2.2888 |
2.2355 |
1.0826 |
2.2708 |
2.2601 |
| C2 |
1.4273 |
| 2.1924 |
1.3226 |
2.1694 |
2.2660 |
1.0861 |
3.2711 |
| C3 |
1.3689 |
2.1924 |
| 2.2524 |
1.3550 |
2.2090 |
3.2573 |
1.0837 |
| N4 |
2.2888 |
1.3226 |
2.2524 |
|
1.4127 |
3.3302 |
2.0752 |
3.2501 |
| O5 |
2.2355 |
2.1694 |
1.3550 |
1.4127 |
| 3.2856 |
3.2007 |
2.0701 |
| H6 |
1.0826 |
2.2660 |
2.2090 |
3.3302 |
3.2856 |
| 2.7813 |
2.7919 |
| H7 |
2.2708 |
1.0861 |
3.2573 |
2.0752 |
3.2007 |
2.7813 |
| 4.3253 |
| H8 |
2.2601 |
3.2711 |
1.0837 |
3.2501 |
2.0701 |
2.7919 |
4.3253 |
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Maximum atom distance is 4.3253Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.618 |
|
C1 |
C3 |
O5 |
110.305 |
|
C2 |
C1 |
C3 |
103.245 |
|
C2 |
N4 |
O5 |
104.908 |
|
C3 |
O5 |
N4 |
108.924 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.730 |
|
C1 |
C3 |
H8 |
133.964 |
|
C2 |
C1 |
H6 |
128.536 |
|
C3 |
C1 |
H6 |
128.219 |
|
N4 |
C2 |
H7 |
118.652 |
|
O5 |
C3 |
H8 |
115.730 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.