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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
B3LYPultrafine/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.1278 |
0.3686 |
0.0000 |
|
0.2320 |
1.1636 |
0.0000 |
C2 |
0.6176 |
-0.9607 |
0.0000 |
|
-1.0273 |
0.4991 |
0.0000 |
C3 |
0.0000 |
1.1280 |
0.0000 |
|
1.1200 |
0.1340 |
0.0000 |
N4 |
-0.6942 |
-0.9953 |
0.0000 |
|
-0.9058 |
-0.8075 |
0.0000 |
O5 |
-1.0940 |
0.3448 |
0.0000 |
|
0.4723 |
-1.0453 |
0.0000 |
H6 |
2.1557 |
0.6949 |
0.0000 |
|
0.4339 |
2.2230 |
0.0000 |
H7 |
1.1651 |
-1.8944 |
0.0000 |
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-2.0194 |
0.9318 |
0.0000 |
H8 |
-0.1818 |
2.1928 |
0.0000 |
|
2.1989 |
0.0800 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
C1 |
|
1.4238 |
1.3596 |
2.2760 |
2.2219 |
1.0785 |
2.2633 |
2.2456 |
C2 |
1.4238 |
| 2.1781 |
1.3123 |
2.1527 |
2.2598 |
1.0824 |
3.2533 |
C3 |
1.3596 |
2.1781 |
| 2.2340 |
1.3455 |
2.1988 |
3.2392 |
1.0802 |
N4 |
2.2760 |
1.3123 |
2.2340 |
|
1.3985 |
3.3134 |
2.0653 |
3.2291 |
O5 |
2.2219 |
2.1527 |
1.3455 |
1.3985 |
| 3.2685 |
3.1808 |
2.0609 |
H6 |
1.0785 |
2.2598 |
2.1988 |
3.3134 |
3.2685 |
| 2.7724 |
2.7762 |
H7 |
2.2633 |
1.0824 |
3.2392 |
2.0653 |
3.1808 |
2.7724 |
| 4.3034 |
H8 |
2.2456 |
3.2533 |
1.0802 |
3.2291 |
2.0609 |
2.7762 |
4.3034 |
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Maximum atom distance is 4.3034Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N4 |
112.508 |
|
C1 |
C3 |
O5 |
110.444 |
C2 |
C1 |
C3 |
102.960 |
|
C2 |
N4 |
O5 |
105.096 |
C3 |
O5 |
N4 |
108.992 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
128.621 |
|
C1 |
C3 |
H8 |
133.643 |
C2 |
C1 |
H6 |
128.607 |
|
C3 |
C1 |
H6 |
128.433 |
N4 |
C2 |
H7 |
118.872 |
|
O5 |
C3 |
H8 |
115.914 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.