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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
B1B95/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1224 |
0.3640 |
0.0000 |
|
0.7703 |
0.8938 |
0.0000 |
| C2 |
0.6092 |
-0.9551 |
0.0000 |
|
-0.6446 |
0.9316 |
0.0000 |
| C3 |
0.0000 |
1.1166 |
0.0000 |
|
1.0294 |
-0.4325 |
0.0000 |
| N4 |
-0.6919 |
-0.9776 |
0.0000 |
|
-1.1693 |
-0.2593 |
0.0000 |
| O5 |
-1.0811 |
0.3395 |
0.0000 |
|
-0.1058 |
-1.1281 |
0.0000 |
| H6 |
2.1471 |
0.6905 |
0.0000 |
|
1.4683 |
1.7121 |
0.0000 |
| H7 |
1.1429 |
-1.8929 |
0.0000 |
|
-1.3025 |
1.7869 |
0.0000 |
| H8 |
-0.1876 |
2.1771 |
0.0000 |
|
1.9345 |
-1.0162 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4154 |
1.3514 |
2.2565 |
2.2036 |
1.0755 |
2.2570 |
2.2369 |
| C2 |
1.4154 |
| 2.1594 |
1.3013 |
2.1290 |
2.2524 |
1.0791 |
3.2320 |
| C3 |
1.3514 |
2.1594 |
| 2.2056 |
1.3314 |
2.1890 |
3.2192 |
1.0770 |
| N4 |
2.2565 |
1.3013 |
2.2056 |
|
1.3734 |
3.2929 |
2.0505 |
3.1948 |
| O5 |
2.2036 |
2.1290 |
1.3314 |
1.3734 |
| 3.2472 |
3.1511 |
2.0434 |
| H6 |
1.0755 |
2.2524 |
2.1890 |
3.2929 |
3.2472 |
| 2.7718 |
2.7679 |
| H7 |
2.2570 |
1.0791 |
3.2192 |
2.0505 |
3.1511 |
2.7718 |
| 4.2820 |
| H8 |
2.2369 |
3.2320 |
1.0770 |
3.1948 |
2.0434 |
2.7679 |
4.2820 |
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Maximum atom distance is 4.2820Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.252 |
|
C1 |
C3 |
O5 |
110.446 |
|
C2 |
C1 |
C3 |
102.584 |
|
C2 |
N4 |
O5 |
105.466 |
|
C3 |
O5 |
N4 |
109.252 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
129.098 |
|
C1 |
C3 |
H8 |
133.874 |
|
C2 |
C1 |
H6 |
128.933 |
|
C3 |
C1 |
H6 |
128.483 |
|
N4 |
C2 |
H7 |
118.651 |
|
O5 |
C3 |
H8 |
115.680 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.