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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
B1B95/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1234 |
0.3628 |
0.0000 |
|
0.8259 |
0.8435 |
0.0000 |
| C2 |
0.6095 |
-0.9554 |
0.0000 |
|
-0.5831 |
0.9717 |
0.0000 |
| C3 |
0.0000 |
1.1153 |
0.0000 |
|
0.9981 |
-0.4976 |
0.0000 |
| N4 |
-0.6940 |
-0.9749 |
0.0000 |
|
-1.1822 |
-0.1861 |
0.0000 |
| O5 |
-1.0806 |
0.3392 |
0.0000 |
|
-0.1786 |
-1.1184 |
0.0000 |
| H6 |
2.1469 |
0.6905 |
0.0000 |
|
1.5758 |
1.6133 |
0.0000 |
| H7 |
1.1447 |
-1.8920 |
0.0000 |
|
-1.1825 |
1.8686 |
0.0000 |
| H8 |
-0.1854 |
2.1763 |
0.0000 |
|
1.8649 |
-1.1369 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4148 |
1.3521 |
2.2567 |
2.2041 |
1.0747 |
2.2549 |
2.2364 |
| C2 |
1.4148 |
| 2.1585 |
1.3037 |
2.1289 |
2.2522 |
1.0787 |
3.2310 |
| C3 |
1.3521 |
2.1585 |
| 2.2024 |
1.3305 |
2.1885 |
3.2177 |
1.0771 |
| N4 |
2.2567 |
1.3037 |
2.2024 |
|
1.3698 |
3.2931 |
2.0547 |
3.1920 |
| O5 |
2.2041 |
2.1289 |
1.3305 |
1.3698 |
| 3.2466 |
3.1512 |
2.0436 |
| H6 |
1.0747 |
2.2522 |
2.1885 |
3.2931 |
3.2466 |
| 2.7701 |
2.7654 |
| H7 |
2.2549 |
1.0787 |
3.2177 |
2.0547 |
3.1512 |
2.7701 |
| 4.2802 |
| H8 |
2.2364 |
3.2310 |
1.0771 |
3.1920 |
2.0436 |
2.7654 |
4.2802 |
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Maximum atom distance is 4.2802Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.157 |
|
C1 |
C3 |
O5 |
110.500 |
|
C2 |
C1 |
C3 |
102.518 |
|
C2 |
N4 |
O5 |
105.533 |
|
C3 |
O5 |
N4 |
109.292 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.958 |
|
C1 |
C3 |
H8 |
133.728 |
|
C2 |
C1 |
H6 |
129.047 |
|
C3 |
C1 |
H6 |
128.435 |
|
N4 |
C2 |
H7 |
118.885 |
|
O5 |
C3 |
H8 |
115.772 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.