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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1139 |
0.3679 |
0.0000 |
|
0.6842 |
0.9529 |
0.0000 |
| C2 |
0.5931 |
-0.9605 |
0.0000 |
|
-0.7391 |
0.8532 |
0.0000 |
| C3 |
0.0000 |
1.1066 |
0.0000 |
|
1.0560 |
-0.3310 |
0.0000 |
| N4 |
-0.6833 |
-0.9632 |
0.0000 |
|
-1.1235 |
-0.3640 |
0.0000 |
| O5 |
-1.0676 |
0.3371 |
0.0000 |
|
0.0024 |
-1.1195 |
0.0000 |
| H6 |
2.1295 |
0.6905 |
0.0000 |
|
1.2958 |
1.8255 |
0.0000 |
| H7 |
1.1230 |
-1.8895 |
0.0000 |
|
-1.4671 |
1.6367 |
0.0000 |
| H8 |
-0.1708 |
2.1608 |
0.0000 |
|
2.0108 |
-0.8092 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4268 |
1.3366 |
2.2365 |
2.1817 |
1.0657 |
2.2573 |
2.2056 |
| C2 |
1.4268 |
| 2.1505 |
1.2764 |
2.1075 |
2.2553 |
1.0695 |
3.2133 |
| C3 |
1.3366 |
2.1505 |
| 2.1797 |
1.3160 |
2.1698 |
3.1996 |
1.0679 |
| N4 |
2.2365 |
1.2764 |
2.1797 |
|
1.3559 |
3.2630 |
2.0300 |
3.1657 |
| O5 |
2.1817 |
2.1075 |
1.3160 |
1.3559 |
| 3.2166 |
3.1235 |
2.0322 |
| H6 |
1.0657 |
2.2553 |
2.1698 |
3.2630 |
3.2166 |
| 2.7694 |
2.7300 |
| H7 |
2.2573 |
1.0695 |
3.1996 |
2.0300 |
3.1235 |
2.7694 |
| 4.2518 |
| H8 |
2.2056 |
3.2133 |
1.0679 |
3.1657 |
2.0322 |
2.7300 |
4.2518 |
|
Maximum atom distance is 4.2518Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
111.531 |
|
C1 |
C3 |
O5 |
110.663 |
|
C2 |
C1 |
C3 |
102.144 |
|
C2 |
N4 |
O5 |
106.340 |
|
C3 |
O5 |
N4 |
109.321 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.890 |
|
C1 |
C3 |
H8 |
132.755 |
|
C2 |
C1 |
H6 |
129.034 |
|
C3 |
C1 |
H6 |
128.822 |
|
N4 |
C2 |
H7 |
119.579 |
|
O5 |
C3 |
H8 |
116.582 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.