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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/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1471 |
0.3919 |
0.0000 |
|
-0.3504 |
1.1604 |
0.0000 |
| C2 |
0.6686 |
-0.9799 |
0.0000 |
|
-1.1860 |
-0.0281 |
0.0000 |
| C3 |
0.0000 |
1.1820 |
0.0000 |
|
0.9603 |
0.6892 |
0.0000 |
| N4 |
-0.7007 |
-1.0636 |
0.0000 |
|
-0.4556 |
-1.1894 |
0.0000 |
| O5 |
-1.1497 |
0.3517 |
0.0000 |
|
0.9561 |
-0.7290 |
0.0000 |
| H6 |
2.1783 |
0.7286 |
0.0000 |
|
-0.6781 |
2.1946 |
0.0000 |
| H7 |
1.2338 |
-1.9080 |
0.0000 |
|
-2.2694 |
-0.1101 |
0.0000 |
| H8 |
-0.2037 |
2.2472 |
0.0000 |
|
1.9445 |
1.1447 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4528 |
1.3928 |
2.3521 |
2.2971 |
1.0848 |
2.3015 |
2.2949 |
| C2 |
1.4528 |
| 2.2629 |
1.3718 |
2.2538 |
2.2800 |
1.0866 |
3.3429 |
| C3 |
1.3928 |
2.2629 |
| 2.3524 |
1.4182 |
2.2250 |
3.3272 |
1.0845 |
| N4 |
2.3521 |
1.3718 |
2.3524 |
|
1.4849 |
3.3913 |
2.1107 |
3.3479 |
| O5 |
2.2971 |
2.2538 |
1.4182 |
1.4849 |
| 3.3493 |
3.2844 |
2.1185 |
| H6 |
1.0848 |
2.2800 |
2.2250 |
3.3913 |
3.3493 |
| 2.8007 |
2.8249 |
| H7 |
2.3015 |
1.0866 |
3.3272 |
2.1107 |
3.2844 |
2.8007 |
| 4.3968 |
| H8 |
2.2949 |
3.3429 |
1.0845 |
3.3479 |
2.1185 |
2.8249 |
4.3968 |
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Maximum atom distance is 4.3968Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
112.725 |
|
C1 |
C3 |
O5 |
109.605 |
|
C2 |
C1 |
C3 |
105.333 |
|
C2 |
N4 |
O5 |
104.106 |
|
C3 |
O5 |
N4 |
108.231 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
129.434 |
|
C1 |
C3 |
H8 |
135.386 |
|
C2 |
C1 |
H6 |
127.311 |
|
C3 |
C1 |
H6 |
127.356 |
|
N4 |
C2 |
H7 |
117.840 |
|
O5 |
C3 |
H8 |
115.009 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.