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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
HF/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1161 |
0.3688 |
0.0000 |
|
-0.0240 |
1.1752 |
0.0000 |
| C2 |
0.5940 |
-0.9600 |
0.0000 |
|
-1.1031 |
0.2403 |
0.0000 |
| C3 |
0.0000 |
1.1060 |
0.0000 |
|
1.0429 |
0.3684 |
0.0000 |
| N4 |
-0.6849 |
-0.9636 |
0.0000 |
|
-0.6804 |
-0.9667 |
0.0000 |
| O5 |
-1.0686 |
0.3367 |
0.0000 |
|
0.6734 |
-0.8954 |
0.0000 |
| H6 |
2.1333 |
0.6916 |
0.0000 |
|
-0.0584 |
2.2419 |
0.0000 |
| H7 |
1.1245 |
-1.8908 |
0.0000 |
|
-2.1573 |
0.4305 |
0.0000 |
| H8 |
-0.1754 |
2.1612 |
0.0000 |
|
2.0962 |
0.5545 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4277 |
1.3376 |
2.2403 |
2.1849 |
1.0672 |
2.2596 |
2.2092 |
| C2 |
1.4277 |
| 2.1498 |
1.2789 |
2.1085 |
2.2578 |
1.0713 |
3.2147 |
| C3 |
1.3376 |
2.1498 |
| 2.1800 |
1.3167 |
2.1732 |
3.2008 |
1.0696 |
| N4 |
2.2403 |
1.2789 |
2.1800 |
|
1.3557 |
3.2683 |
2.0331 |
3.1660 |
| O5 |
2.1849 |
2.1085 |
1.3167 |
1.3557 |
| 3.2215 |
3.1259 |
2.0314 |
| H6 |
1.0672 |
2.2578 |
2.1732 |
3.2683 |
3.2215 |
| 2.7724 |
2.7368 |
| H7 |
2.2596 |
1.0713 |
3.2008 |
2.0331 |
3.1259 |
2.7724 |
| 4.2554 |
| H8 |
2.2092 |
3.2147 |
1.0696 |
3.1660 |
2.0314 |
2.7368 |
4.2554 |
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Maximum atom distance is 4.2554Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
111.607 |
|
C1 |
C3 |
O5 |
110.803 |
|
C2 |
C1 |
C3 |
101.997 |
|
C2 |
N4 |
O5 |
106.283 |
|
C3 |
O5 |
N4 |
109.310 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.870 |
|
C1 |
C3 |
H8 |
132.884 |
|
C2 |
C1 |
H6 |
129.056 |
|
C3 |
C1 |
H6 |
128.947 |
|
N4 |
C2 |
H7 |
119.524 |
|
O5 |
C3 |
H8 |
116.314 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.