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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
B1B95/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1246 |
0.3639 |
0.0000 |
|
-0.2348 |
1.1584 |
0.0000 |
| C2 |
0.6115 |
-0.9573 |
0.0000 |
|
-1.1342 |
0.0630 |
0.0000 |
| C3 |
0.0000 |
1.1208 |
0.0000 |
|
0.9765 |
0.5500 |
0.0000 |
| N4 |
-0.6944 |
-0.9801 |
0.0000 |
|
-0.5132 |
-1.0860 |
0.0000 |
| O5 |
-1.0836 |
0.3397 |
0.0000 |
|
0.8277 |
-0.7775 |
0.0000 |
| H6 |
2.1505 |
0.6904 |
0.0000 |
|
-0.4537 |
2.2126 |
0.0000 |
| H7 |
1.1480 |
-1.8946 |
0.0000 |
|
-2.2141 |
0.0706 |
0.0000 |
| H8 |
-0.1851 |
2.1828 |
0.0000 |
|
1.9928 |
0.9098 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4173 |
1.3556 |
2.2616 |
2.2083 |
1.0766 |
2.2586 |
2.2414 |
| C2 |
1.4173 |
| 2.1661 |
1.3061 |
2.1344 |
2.2547 |
1.0799 |
3.2396 |
| C3 |
1.3556 |
2.1661 |
| 2.2126 |
1.3358 |
2.1931 |
3.2264 |
1.0781 |
| N4 |
2.2616 |
1.3061 |
2.2126 |
|
1.3759 |
3.2991 |
2.0569 |
3.2036 |
| O5 |
2.2083 |
2.1344 |
1.3358 |
1.3759 |
| 3.2531 |
3.1578 |
2.0505 |
| H6 |
1.0766 |
2.2547 |
2.1931 |
3.2991 |
3.2531 |
| 2.7726 |
2.7717 |
| H7 |
2.2586 |
1.0799 |
3.2264 |
2.0569 |
3.1578 |
2.7726 |
| 4.2898 |
| H8 |
2.2414 |
3.2396 |
1.0781 |
3.2036 |
2.0505 |
2.7717 |
4.2898 |
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Maximum atom distance is 4.2898Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.224 |
|
C1 |
C3 |
O5 |
110.274 |
|
C2 |
C1 |
C3 |
102.717 |
|
C2 |
N4 |
O5 |
105.431 |
|
C3 |
O5 |
N4 |
109.354 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.989 |
|
C1 |
C3 |
H8 |
133.829 |
|
C2 |
C1 |
H6 |
128.881 |
|
C3 |
C1 |
H6 |
128.402 |
|
N4 |
C2 |
H7 |
118.787 |
|
O5 |
C3 |
H8 |
115.897 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.