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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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1272 |
0.3635 |
0.0000 |
|
0.7332 |
0.9301 |
0.0000 |
| C2 |
0.6123 |
-0.9615 |
0.0000 |
|
-0.6882 |
0.9087 |
0.0000 |
| C3 |
0.0000 |
1.1232 |
0.0000 |
|
1.0529 |
-0.3910 |
0.0000 |
| N4 |
-0.6966 |
-0.9802 |
0.0000 |
|
-1.1614 |
-0.3117 |
0.0000 |
| O5 |
-1.0859 |
0.3415 |
0.0000 |
|
-0.0580 |
-1.1369 |
0.0000 |
| H6 |
2.1583 |
0.6924 |
0.0000 |
|
1.4005 |
1.7821 |
0.0000 |
| H7 |
1.1499 |
-1.9049 |
0.0000 |
|
-1.3854 |
1.7411 |
0.0000 |
| H8 |
-0.1814 |
2.1917 |
0.0000 |
|
1.9914 |
-0.9331 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4215 |
1.3593 |
2.2653 |
2.2132 |
1.0823 |
2.2685 |
2.2483 |
| C2 |
1.4215 |
| 2.1727 |
1.3090 |
2.1405 |
2.2640 |
1.0858 |
3.2516 |
| C3 |
1.3593 |
2.1727 |
| 2.2157 |
1.3380 |
2.2008 |
3.2390 |
1.0838 |
| N4 |
2.2653 |
1.3090 |
2.2157 |
|
1.3778 |
3.3088 |
2.0651 |
3.2135 |
| O5 |
2.2132 |
2.1405 |
1.3380 |
1.3778 |
| 3.2631 |
3.1694 |
2.0595 |
| H6 |
1.0823 |
2.2640 |
2.2008 |
3.3088 |
3.2631 |
| 2.7862 |
2.7788 |
| H7 |
2.2685 |
1.0858 |
3.2390 |
2.0651 |
3.1694 |
2.7862 |
| 4.3075 |
| H8 |
2.2483 |
3.2516 |
1.0838 |
3.2135 |
2.0595 |
2.7788 |
4.3075 |
|
Maximum atom distance is 4.3075Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.057 |
|
C1 |
C3 |
O5 |
110.273 |
|
C2 |
C1 |
C3 |
102.742 |
|
C2 |
N4 |
O5 |
105.595 |
|
C3 |
O5 |
N4 |
109.334 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
129.085 |
|
C1 |
C3 |
H8 |
133.616 |
|
C2 |
C1 |
H6 |
128.933 |
|
C3 |
C1 |
H6 |
128.325 |
|
N4 |
C2 |
H7 |
118.858 |
|
O5 |
C3 |
H8 |
116.111 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.