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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/daug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1272 |
0.3633 |
0.0000 |
|
0.7278 |
0.9343 |
0.0000 |
| C2 |
0.6121 |
-0.9617 |
0.0000 |
|
-0.6935 |
0.9048 |
0.0000 |
| C3 |
0.0000 |
1.1230 |
0.0000 |
|
1.0549 |
-0.3850 |
0.0000 |
| N4 |
-0.6966 |
-0.9801 |
0.0000 |
|
-1.1595 |
-0.3183 |
0.0000 |
| O5 |
-1.0857 |
0.3418 |
0.0000 |
|
-0.0512 |
-1.1371 |
0.0000 |
| H6 |
2.1575 |
0.6923 |
0.0000 |
|
1.3901 |
1.7894 |
0.0000 |
| H7 |
1.1493 |
-1.9042 |
0.0000 |
|
-1.3947 |
1.7325 |
0.0000 |
| H8 |
-0.1811 |
2.1908 |
0.0000 |
|
1.9959 |
-0.9213 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4216 |
1.3593 |
2.2652 |
2.2130 |
1.0816 |
2.2676 |
2.2475 |
| C2 |
1.4216 |
| 2.1727 |
1.3088 |
2.1404 |
2.2636 |
1.0849 |
3.2507 |
| C3 |
1.3593 |
2.1727 |
| 2.2155 |
1.3375 |
2.2001 |
3.2380 |
1.0831 |
| N4 |
2.2652 |
1.3088 |
2.2155 |
|
1.3780 |
3.3080 |
2.0643 |
3.2125 |
| O5 |
2.2130 |
2.1404 |
1.3375 |
1.3780 |
| 3.2621 |
3.1685 |
2.0584 |
| H6 |
1.0816 |
2.2636 |
2.2001 |
3.3080 |
3.2621 |
| 2.7854 |
2.7776 |
| H7 |
2.2676 |
1.0849 |
3.2380 |
2.0643 |
3.1685 |
2.7854 |
| 4.3057 |
| H8 |
2.2475 |
3.2507 |
1.0831 |
3.2125 |
2.0584 |
2.7776 |
4.3057 |
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Maximum atom distance is 4.3057Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.050 |
|
C1 |
C3 |
O5 |
110.284 |
|
C2 |
C1 |
C3 |
102.736 |
|
C2 |
N4 |
O5 |
105.594 |
|
C3 |
O5 |
N4 |
109.335 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
129.078 |
|
C1 |
C3 |
H8 |
133.606 |
|
C2 |
C1 |
H6 |
128.950 |
|
C3 |
C1 |
H6 |
128.314 |
|
N4 |
C2 |
H7 |
118.872 |
|
O5 |
C3 |
H8 |
116.110 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.