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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
CCSD=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1264 |
0.3737 |
0.0000 |
|
0.7434 |
0.9251 |
0.0000 |
| C2 |
0.6192 |
-0.9601 |
0.0000 |
|
-0.6836 |
0.9154 |
0.0000 |
| C3 |
0.0000 |
1.1269 |
0.0000 |
|
1.0560 |
-0.3934 |
0.0000 |
| N4 |
-0.6909 |
-0.9953 |
0.0000 |
|
-1.1738 |
-0.3000 |
0.0000 |
| O5 |
-1.0967 |
0.3405 |
0.0000 |
|
-0.0637 |
-1.1465 |
0.0000 |
| H6 |
2.1559 |
0.7021 |
0.0000 |
|
1.4105 |
1.7752 |
0.0000 |
| H7 |
1.1679 |
-1.8946 |
0.0000 |
|
-1.3678 |
1.7558 |
0.0000 |
| H8 |
-0.1885 |
2.1921 |
0.0000 |
|
1.9884 |
-0.9418 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4270 |
1.3551 |
2.2752 |
2.2233 |
1.0806 |
2.2687 |
2.2440 |
| C2 |
1.4270 |
| 2.1769 |
1.3106 |
2.1531 |
2.2637 |
1.0837 |
3.2540 |
| C3 |
1.3551 |
2.1769 |
| 2.2318 |
1.3495 |
2.1973 |
3.2394 |
1.0817 |
| N4 |
2.2752 |
1.3106 |
2.2318 |
|
1.3960 |
3.3144 |
2.0649 |
3.2267 |
| O5 |
2.2233 |
2.1531 |
1.3495 |
1.3960 |
| 3.2726 |
3.1818 |
2.0623 |
| H6 |
1.0806 |
2.2637 |
2.1973 |
3.3144 |
3.2726 |
| 2.7783 |
2.7778 |
| H7 |
2.2687 |
1.0837 |
3.2394 |
2.0649 |
3.1818 |
2.7783 |
| 4.3059 |
| H8 |
2.2440 |
3.2540 |
1.0817 |
3.2267 |
2.0623 |
2.7778 |
4.3059 |
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Maximum atom distance is 4.3059Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.359 |
|
C1 |
C3 |
O5 |
110.585 |
|
C2 |
C1 |
C3 |
102.949 |
|
C2 |
N4 |
O5 |
105.361 |
|
C3 |
O5 |
N4 |
108.747 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.760 |
|
C1 |
C3 |
H8 |
133.804 |
|
C2 |
C1 |
H6 |
128.514 |
|
C3 |
C1 |
H6 |
128.537 |
|
N4 |
C2 |
H7 |
118.881 |
|
O5 |
C3 |
H8 |
115.611 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.