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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
PBEPBEultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1376 |
0.3675 |
0.0000 |
|
-0.0703 |
1.1934 |
0.0000 |
| C2 |
0.6229 |
-0.9639 |
0.0000 |
|
-1.1242 |
0.2307 |
0.0000 |
| C3 |
0.0000 |
1.1336 |
0.0000 |
|
1.0563 |
0.4113 |
0.0000 |
| N4 |
-0.7019 |
-0.9983 |
0.0000 |
|
-0.6756 |
-1.0163 |
0.0000 |
| O5 |
-1.1011 |
0.3459 |
0.0000 |
|
0.7219 |
-0.9005 |
0.0000 |
| H6 |
2.1786 |
0.7000 |
0.0000 |
|
-0.1382 |
2.2841 |
0.0000 |
| H7 |
1.1708 |
-1.9142 |
0.0000 |
|
-2.2086 |
0.3965 |
0.0000 |
| H8 |
-0.1908 |
2.2117 |
0.0000 |
|
2.1302 |
0.6247 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4274 |
1.3715 |
2.2911 |
2.2388 |
1.0927 |
2.2819 |
2.2728 |
| C2 |
1.4274 |
| 2.1880 |
1.3253 |
2.1651 |
2.2778 |
1.0969 |
3.2782 |
| C3 |
1.3715 |
2.1880 |
| 2.2445 |
1.3538 |
2.2213 |
3.2649 |
1.0949 |
| N4 |
2.2911 |
1.3253 |
2.2445 |
|
1.4023 |
3.3438 |
2.0847 |
3.2504 |
| O5 |
2.2388 |
2.1651 |
1.3538 |
1.4023 |
| 3.2987 |
3.2046 |
2.0759 |
| H6 |
1.0927 |
2.2778 |
2.2213 |
3.3438 |
3.2987 |
| 2.8017 |
2.8105 |
| H7 |
2.2819 |
1.0969 |
3.2649 |
2.0847 |
3.2046 |
2.8017 |
| 4.3447 |
| H8 |
2.2728 |
3.2782 |
1.0949 |
3.2504 |
2.0759 |
2.8105 |
4.3447 |
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Maximum atom distance is 4.3447Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.626 |
|
C1 |
C3 |
O5 |
110.466 |
|
C2 |
C1 |
C3 |
102.820 |
|
C2 |
N4 |
O5 |
105.049 |
|
C3 |
O5 |
N4 |
109.040 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.896 |
|
C1 |
C3 |
H8 |
133.992 |
|
C2 |
C1 |
H6 |
128.851 |
|
C3 |
C1 |
H6 |
128.329 |
|
N4 |
C2 |
H7 |
118.478 |
|
O5 |
C3 |
H8 |
115.542 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.