|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H3NO (Isoxazole)
1A' CS
1910171554
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H INChIKey=CTAPFRYPJLPFDF-UHFFFAOYSA-N
BLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1349 |
0.3905 |
0.0000 |
|
0.4286 |
1.1210 |
0.0000 |
| C2 |
0.6539 |
-0.9653 |
0.0000 |
|
-0.9427 |
0.6861 |
0.0000 |
| C3 |
0.0000 |
1.1617 |
0.0000 |
|
1.1611 |
-0.0392 |
0.0000 |
| N4 |
-0.6834 |
-1.0806 |
0.0000 |
|
-1.1030 |
-0.6465 |
0.0000 |
| O5 |
-1.1508 |
0.3699 |
0.0000 |
|
0.3308 |
-1.1626 |
0.0000 |
| H6 |
2.1650 |
0.7217 |
0.0000 |
|
0.7944 |
2.1394 |
0.0000 |
| H7 |
1.2519 |
-1.8723 |
0.0000 |
|
-1.8289 |
1.3144 |
0.0000 |
| H8 |
-0.1593 |
2.2340 |
0.0000 |
|
2.2274 |
-0.2347 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4387 |
1.3721 |
2.3388 |
2.2858 |
1.0821 |
2.2658 |
2.2524 |
| C2 |
1.4387 |
| 2.2253 |
1.3422 |
2.2449 |
2.2649 |
1.0863 |
3.3011 |
| C3 |
1.3721 |
2.2253 |
| 2.3441 |
1.3969 |
2.2092 |
3.2821 |
1.0841 |
| N4 |
2.3388 |
1.3422 |
2.3441 |
|
1.5239 |
3.3707 |
2.0910 |
3.3558 |
| O5 |
2.2858 |
2.2449 |
1.3969 |
1.5239 |
| 3.3344 |
3.2864 |
2.1114 |
| H6 |
1.0821 |
2.2649 |
2.2092 |
3.3707 |
3.3344 |
| 2.7500 |
2.7730 |
| H7 |
2.2658 |
1.0863 |
3.2821 |
2.0910 |
3.2864 |
2.7500 |
| 4.3420 |
| H8 |
2.2524 |
3.3011 |
1.0841 |
3.3558 |
2.1114 |
2.7730 |
4.3420 |
|
Maximum atom distance is 4.3420Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
114.458 |
|
C1 |
C3 |
O5 |
111.271 |
|
C2 |
C1 |
C3 |
104.665 |
|
C2 |
N4 |
O5 |
102.937 |
|
C3 |
O5 |
N4 |
106.669 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
127.064 |
|
C1 |
C3 |
H8 |
132.649 |
|
C2 |
C1 |
H6 |
127.358 |
|
C3 |
C1 |
H6 |
127.977 |
|
N4 |
C2 |
H7 |
118.477 |
|
O5 |
C3 |
H8 |
116.080 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.