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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
B3LYP/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1340 |
0.3826 |
0.0000 |
|
0.5441 |
1.0660 |
0.0000 |
| C2 |
0.6434 |
-0.9700 |
0.0000 |
|
-0.8656 |
0.7781 |
0.0000 |
| C3 |
0.0000 |
1.1584 |
0.0000 |
|
1.1460 |
-0.1692 |
0.0000 |
| N4 |
-0.6934 |
-1.0382 |
0.0000 |
|
-1.1284 |
-0.5344 |
0.0000 |
| O5 |
-1.1250 |
0.3504 |
0.0000 |
|
0.1823 |
-1.1641 |
0.0000 |
| H6 |
2.1622 |
0.7078 |
0.0000 |
|
1.0160 |
2.0357 |
0.0000 |
| H7 |
1.2097 |
-1.8913 |
0.0000 |
|
-1.6943 |
1.4729 |
0.0000 |
| H8 |
-0.1824 |
2.2221 |
0.0000 |
|
2.1717 |
-0.5050 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4388 |
1.3740 |
2.3148 |
2.2592 |
1.0784 |
2.2751 |
2.2621 |
| C2 |
1.4388 |
| 2.2235 |
1.3385 |
2.2069 |
2.2631 |
1.0814 |
3.2972 |
| C3 |
1.3740 |
2.2235 |
| 2.3035 |
1.3851 |
2.2087 |
3.2808 |
1.0793 |
| N4 |
2.3148 |
1.3385 |
2.3035 |
|
1.4541 |
3.3471 |
2.0855 |
3.3002 |
| O5 |
2.2592 |
2.2069 |
1.3851 |
1.4541 |
| 3.3065 |
3.2366 |
2.0957 |
| H6 |
1.0784 |
2.2631 |
2.2087 |
3.3471 |
3.3065 |
| 2.7681 |
2.7912 |
| H7 |
2.2751 |
1.0814 |
3.2808 |
2.0855 |
3.2366 |
2.7681 |
| 4.3426 |
| H8 |
2.2621 |
3.2972 |
1.0793 |
3.3002 |
2.0957 |
2.7912 |
4.3426 |
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Maximum atom distance is 4.3426Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.864 |
|
C1 |
C3 |
O5 |
109.935 |
|
C2 |
C1 |
C3 |
104.437 |
|
C2 |
N4 |
O5 |
104.340 |
|
C3 |
O5 |
N4 |
108.425 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.482 |
|
C1 |
C3 |
H8 |
134.109 |
|
C2 |
C1 |
H6 |
127.491 |
|
C3 |
C1 |
H6 |
128.072 |
|
N4 |
C2 |
H7 |
118.654 |
|
O5 |
C3 |
H8 |
115.956 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.