|
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
CCSD=FULL/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1247 |
0.3734 |
0.0000 |
|
-0.2576 |
1.1567 |
0.0000 |
| C2 |
0.6157 |
-0.9590 |
0.0000 |
|
-1.1391 |
0.0354 |
0.0000 |
| C3 |
0.0000 |
1.1223 |
0.0000 |
|
0.9627 |
0.5767 |
0.0000 |
| N4 |
-0.6883 |
-0.9902 |
0.0000 |
|
-0.4958 |
-1.0993 |
0.0000 |
| O5 |
-1.0929 |
0.3399 |
0.0000 |
|
0.8532 |
-0.7629 |
0.0000 |
| H6 |
2.1474 |
0.7016 |
0.0000 |
|
-0.5016 |
2.2027 |
0.0000 |
| H7 |
1.1577 |
-1.8901 |
0.0000 |
|
-2.2163 |
0.0219 |
0.0000 |
| H8 |
-0.1858 |
2.1817 |
0.0000 |
|
1.9671 |
0.9617 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4263 |
1.3512 |
2.2685 |
2.2178 |
1.0741 |
2.2637 |
2.2332 |
| C2 |
1.4263 |
| 2.1704 |
1.3044 |
2.1463 |
2.2591 |
1.0773 |
3.2414 |
| C3 |
1.3512 |
2.1704 |
| 2.2218 |
1.3441 |
2.1882 |
3.2271 |
1.0756 |
| N4 |
2.2685 |
1.3044 |
2.2218 |
|
1.3903 |
3.3020 |
2.0536 |
3.2115 |
| O5 |
2.2178 |
2.1463 |
1.3441 |
1.3903 |
| 3.2604 |
3.1683 |
2.0531 |
| H6 |
1.0741 |
2.2591 |
2.1882 |
3.3020 |
3.2604 |
| 2.7742 |
2.7630 |
| H7 |
2.2637 |
1.0773 |
3.2271 |
2.0536 |
3.1683 |
2.7742 |
| 4.2877 |
| H8 |
2.2332 |
3.2414 |
1.0756 |
3.2115 |
2.0531 |
2.7630 |
4.2877 |
|
Maximum atom distance is 4.2877Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.276 |
|
C1 |
C3 |
O5 |
110.744 |
|
C2 |
C1 |
C3 |
102.754 |
|
C2 |
N4 |
O5 |
105.549 |
|
C3 |
O5 |
N4 |
108.678 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.892 |
|
C1 |
C3 |
H8 |
133.607 |
|
C2 |
C1 |
H6 |
128.698 |
|
C3 |
C1 |
H6 |
128.548 |
|
N4 |
C2 |
H7 |
118.831 |
|
O5 |
C3 |
H8 |
115.650 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.