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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
MP2/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1393 |
0.3622 |
0.0000 |
|
0.9956 |
0.6618 |
0.0000 |
| C2 |
0.6244 |
-0.9654 |
0.0000 |
|
-0.3621 |
1.0912 |
0.0000 |
| C3 |
0.0000 |
1.1318 |
0.0000 |
|
0.8827 |
-0.7084 |
0.0000 |
| N4 |
-0.7085 |
-0.9843 |
0.0000 |
|
-1.2111 |
0.0635 |
0.0000 |
| O5 |
-1.0956 |
0.3418 |
0.0000 |
|
-0.4192 |
-1.0684 |
0.0000 |
| H6 |
2.1742 |
0.6964 |
0.0000 |
|
1.9039 |
1.2598 |
0.0000 |
| H7 |
1.1578 |
-1.9162 |
0.0000 |
|
-0.7697 |
2.1023 |
0.0000 |
| H8 |
-0.1898 |
2.2038 |
0.0000 |
|
1.5999 |
-1.5274 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4239 |
1.3748 |
2.2864 |
2.2350 |
1.0876 |
2.2785 |
2.2711 |
| C2 |
1.4239 |
| 2.1882 |
1.3331 |
2.1604 |
2.2723 |
1.0902 |
3.2721 |
| C3 |
1.3748 |
2.1882 |
| 2.2316 |
1.3507 |
2.2174 |
3.2605 |
1.0887 |
| N4 |
2.2864 |
1.3331 |
2.2316 |
|
1.3815 |
3.3369 |
2.0861 |
3.2300 |
| O5 |
2.2350 |
2.1604 |
1.3507 |
1.3815 |
| 3.2890 |
3.1900 |
2.0707 |
| H6 |
1.0876 |
2.2723 |
2.2174 |
3.3369 |
3.2890 |
| 2.8033 |
2.8038 |
| H7 |
2.2785 |
1.0902 |
3.2605 |
2.0861 |
3.1900 |
2.8033 |
| 4.3348 |
| H8 |
2.2711 |
3.2721 |
1.0887 |
3.2300 |
2.0707 |
2.8038 |
4.3348 |
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Maximum atom distance is 4.3348Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.009 |
|
C1 |
C3 |
O5 |
110.166 |
|
C2 |
C1 |
C3 |
102.844 |
|
C2 |
N4 |
O5 |
105.459 |
|
C3 |
O5 |
N4 |
109.522 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
129.513 |
|
C1 |
C3 |
H8 |
134.080 |
|
C2 |
C1 |
H6 |
129.086 |
|
C3 |
C1 |
H6 |
128.070 |
|
N4 |
C2 |
H7 |
118.478 |
|
O5 |
C3 |
H8 |
115.754 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.