|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H3NO (Isoxazole)
1A' CS
1910171554
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H INChIKey=CTAPFRYPJLPFDF-UHFFFAOYSA-N
HF/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1321 |
0.3805 |
0.0000 |
|
0.6100 |
1.0268 |
0.0000 |
| C2 |
0.6184 |
-0.9788 |
0.0000 |
|
-0.8269 |
0.8103 |
0.0000 |
| C3 |
0.0000 |
1.1492 |
0.0000 |
|
1.1235 |
-0.2416 |
0.0000 |
| N4 |
-0.6938 |
-1.0073 |
0.0000 |
|
-1.1307 |
-0.4665 |
0.0000 |
| O5 |
-1.0986 |
0.3433 |
0.0000 |
|
0.1046 |
-1.1462 |
0.0000 |
| H6 |
2.1529 |
0.6966 |
0.0000 |
|
1.1336 |
1.9583 |
0.0000 |
| H7 |
1.1645 |
-1.9006 |
0.0000 |
|
-1.6133 |
1.5381 |
0.0000 |
| H8 |
-0.1754 |
2.2043 |
0.0000 |
|
2.1181 |
-0.6349 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4532 |
1.3684 |
2.2934 |
2.2310 |
1.0686 |
2.2814 |
2.2440 |
| C2 |
1.4532 |
| 2.2160 |
1.3124 |
2.1670 |
2.2719 |
1.0715 |
3.2806 |
| C3 |
1.3684 |
2.2160 |
| 2.2653 |
1.3625 |
2.1999 |
3.2645 |
1.0696 |
| N4 |
2.2934 |
1.3124 |
2.2653 |
|
1.4100 |
3.3176 |
2.0619 |
3.2532 |
| O5 |
2.2310 |
2.1670 |
1.3625 |
1.4100 |
| 3.2706 |
3.1870 |
2.0774 |
| H6 |
1.0686 |
2.2719 |
2.1999 |
3.3176 |
3.2706 |
| 2.7789 |
2.7738 |
| H7 |
2.2814 |
1.0715 |
3.2645 |
2.0619 |
3.1870 |
2.7789 |
| 4.3181 |
| H8 |
2.2440 |
3.2806 |
1.0696 |
3.2532 |
2.0774 |
2.7738 |
4.3181 |
|
Maximum atom distance is 4.3181Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
111.949 |
|
C1 |
C3 |
O5 |
109.563 |
|
C2 |
C1 |
C3 |
103.470 |
|
C2 |
N4 |
O5 |
105.441 |
|
C3 |
O5 |
N4 |
109.577 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.648 |
|
C1 |
C3 |
H8 |
133.611 |
|
C2 |
C1 |
H6 |
127.908 |
|
C3 |
C1 |
H6 |
128.621 |
|
N4 |
C2 |
H7 |
119.403 |
|
O5 |
C3 |
H8 |
116.826 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.