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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
MP2=FULL/daug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1373 |
0.3623 |
0.0000 |
|
0.7683 |
0.9135 |
0.0000 |
| C2 |
0.6294 |
-0.9670 |
0.0000 |
|
-0.6542 |
0.9503 |
0.0000 |
| C3 |
0.0000 |
1.1369 |
0.0000 |
|
1.0511 |
-0.4332 |
0.0000 |
| N4 |
-0.7064 |
-0.9909 |
0.0000 |
|
-1.1853 |
-0.2756 |
0.0000 |
| O5 |
-1.0997 |
0.3442 |
0.0000 |
|
-0.1008 |
-1.1479 |
0.0000 |
| H6 |
2.1690 |
0.6974 |
0.0000 |
|
1.4712 |
1.7397 |
0.0000 |
| H7 |
1.1635 |
-1.9136 |
0.0000 |
|
-1.3259 |
1.8048 |
0.0000 |
| H8 |
-0.1899 |
2.2056 |
0.0000 |
|
1.9669 |
-1.0159 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4230 |
1.3760 |
2.2870 |
2.2371 |
1.0848 |
2.2760 |
2.2714 |
| C2 |
1.4230 |
| 2.1960 |
1.3360 |
2.1700 |
2.2673 |
1.0869 |
3.2766 |
| C3 |
1.3760 |
2.1960 |
| 2.2420 |
1.3556 |
2.2131 |
3.2648 |
1.0854 |
| N4 |
2.2870 |
1.3360 |
2.2420 |
|
1.3918 |
3.3345 |
2.0852 |
3.2380 |
| O5 |
2.2371 |
2.1700 |
1.3556 |
1.3918 |
| 3.2877 |
3.1968 |
2.0719 |
| H6 |
1.0848 |
2.2673 |
2.2131 |
3.3345 |
3.2877 |
| 2.7979 |
2.7998 |
| H7 |
2.2760 |
1.0869 |
3.2648 |
2.0852 |
3.1968 |
2.7979 |
| 4.3358 |
| H8 |
2.2714 |
3.2766 |
1.0854 |
3.2380 |
2.0719 |
2.7998 |
4.3358 |
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Maximum atom distance is 4.3358Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
111.939 |
|
C1 |
C3 |
O5 |
109.958 |
|
C2 |
C1 |
C3 |
103.345 |
|
C2 |
N4 |
O5 |
105.385 |
|
C3 |
O5 |
N4 |
109.372 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
129.656 |
|
C1 |
C3 |
H8 |
134.332 |
|
C2 |
C1 |
H6 |
128.906 |
|
C3 |
C1 |
H6 |
127.749 |
|
N4 |
C2 |
H7 |
118.405 |
|
O5 |
C3 |
H8 |
115.710 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.