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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
CCD/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1293 |
0.3710 |
0.0000 |
|
-0.1970 |
1.1723 |
0.0000 |
| C2 |
0.6131 |
-0.9641 |
0.0000 |
|
-1.1386 |
0.0941 |
0.0000 |
| C3 |
0.0000 |
1.1232 |
0.0000 |
|
0.9943 |
0.5226 |
0.0000 |
| N4 |
-0.6949 |
-0.9786 |
0.0000 |
|
-0.5429 |
-1.0704 |
0.0000 |
| O5 |
-1.0878 |
0.3360 |
0.0000 |
|
0.8036 |
-0.8066 |
0.0000 |
| H6 |
2.1578 |
0.7001 |
0.0000 |
|
-0.3843 |
2.2358 |
0.0000 |
| H7 |
1.1464 |
-1.9068 |
0.0000 |
|
-2.2212 |
0.1276 |
0.0000 |
| H8 |
-0.1917 |
2.1875 |
0.0000 |
|
2.0255 |
0.8481 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4315 |
1.3569 |
2.2692 |
2.2174 |
1.0799 |
2.2779 |
2.2460 |
| C2 |
1.4315 |
| 2.1755 |
1.3081 |
2.1409 |
2.2706 |
1.0831 |
3.2527 |
| C3 |
1.3569 |
2.1755 |
| 2.2137 |
1.3428 |
2.1989 |
3.2397 |
1.0813 |
| N4 |
2.2692 |
1.3081 |
2.2137 |
|
1.3720 |
3.3100 |
2.0621 |
3.2058 |
| O5 |
2.2174 |
2.1409 |
1.3428 |
1.3720 |
| 3.2660 |
3.1657 |
2.0569 |
| H6 |
1.0799 |
2.2706 |
2.1989 |
3.3100 |
3.2660 |
| 2.7962 |
2.7807 |
| H7 |
2.2779 |
1.0831 |
3.2397 |
2.0621 |
3.1657 |
2.7962 |
| 4.3074 |
| H8 |
2.2460 |
3.2527 |
1.0813 |
3.2058 |
2.0569 |
2.7807 |
4.3074 |
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Maximum atom distance is 4.3074Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
111.772 |
|
C1 |
C3 |
O5 |
110.441 |
|
C2 |
C1 |
C3 |
102.528 |
|
C2 |
N4 |
O5 |
106.008 |
|
C3 |
O5 |
N4 |
109.252 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
129.362 |
|
C1 |
C3 |
H8 |
133.878 |
|
C2 |
C1 |
H6 |
128.880 |
|
C3 |
C1 |
H6 |
128.593 |
|
N4 |
C2 |
H7 |
118.866 |
|
O5 |
C3 |
H8 |
115.681 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.