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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for (Isoxazole, 5-methyl-)
1A C1
1910171554
InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3 INChIKey=AGQOIYCTCOEHGR-UHFFFAOYSA-N
B1B95/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0932 |
0.0150 |
-0.0000 |
|
2.0918 |
-0.0766 |
-0.0000 |
| H2 |
2.4453 |
-0.5243 |
-0.8812 |
|
2.4596 |
0.4521 |
-0.8812 |
| H3 |
2.5344 |
1.0096 |
-0.0005 |
|
2.5036 |
-1.0838 |
-0.0005 |
| H4 |
2.4453 |
-0.5234 |
0.8816 |
|
2.4597 |
0.4512 |
0.8816 |
| C5 |
0.6166 |
0.1109 |
-0.0000 |
|
0.6131 |
-0.1290 |
-0.0000 |
| O6 |
-0.0647 |
-1.0435 |
0.0000 |
|
-0.0340 |
1.0449 |
0.0000 |
| N7 |
-1.4204 |
-0.7858 |
0.0000 |
|
-1.3966 |
0.8273 |
0.0000 |
| C8 |
-1.5218 |
0.5133 |
-0.0000 |
|
-1.5363 |
-0.4683 |
-0.0000 |
| H9 |
-2.5056 |
0.9579 |
-0.0001 |
|
-2.5327 |
-0.8837 |
-0.0001 |
| C10 |
-0.2583 |
1.1487 |
0.0000 |
|
-0.2920 |
-1.1406 |
0.0000 |
| H11 |
-0.0370 |
2.2013 |
0.0001 |
|
-0.1018 |
-2.1993 |
0.0001 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
O6 |
N7 |
C8 |
H9 |
C10 |
H11 |
| C1 |
|
1.0914 |
1.0881 |
1.0914 |
1.4797 |
2.4035 |
3.6036 |
3.6491 |
4.6944 |
2.6105 |
3.0524 |
| H2 |
1.0914 |
| 1.7710 |
1.7628 |
2.1269 |
2.7104 |
3.9734 |
4.1941 |
5.2426 |
3.2992 |
3.7904 |
| H3 |
1.0881 |
1.7710 |
| 1.7710 |
2.1179 |
3.3122 |
4.3432 |
4.0864 |
5.0403 |
2.7961 |
2.8341 |
| H4 |
1.0914 |
1.7628 |
1.7710 |
| 2.1269 |
2.7107 |
3.9737 |
4.1941 |
5.2425 |
3.2989 |
3.7899 |
| C5 |
1.4797 |
2.1269 |
2.1179 |
2.1269 |
|
1.3404 |
2.2256 |
2.1760 |
3.2351 |
1.3574 |
2.1902 |
| O6 |
2.4035 |
2.7104 |
3.3122 |
2.7107 |
1.3404 |
|
1.3799 |
2.1323 |
3.1565 |
2.2007 |
3.2449 |
| N7 |
3.6036 |
3.9734 |
4.3432 |
3.9737 |
2.2256 |
1.3799 |
|
1.3030 |
2.0538 |
2.2567 |
3.2919 |
| C8 |
3.6491 |
4.1941 |
4.0864 |
4.1941 |
2.1760 |
2.1323 |
1.3030 |
|
1.0796 |
1.4143 |
2.2481 |
| H9 |
4.6944 |
5.2426 |
5.0403 |
5.2425 |
3.2351 |
3.1565 |
2.0538 |
1.0796 |
| 2.2554 |
2.7641 |
| C10 |
2.6105 |
3.2992 |
2.7961 |
3.2989 |
1.3574 |
2.2007 |
2.2567 |
1.4143 |
2.2554 |
|
1.0756 |
| H11 |
3.0524 |
3.7904 |
2.8341 |
3.7899 |
2.1902 |
3.2449 |
3.2919 |
2.2481 |
2.7641 |
1.0756 |
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Maximum atom distance is 5.2426Å
between atoms H2 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O6 |
116.837 |
|
C1 |
C5 |
C10 |
133.844 |
|
C5 |
O6 |
N7 |
109.789 |
|
C5 |
C10 |
C8 |
103.431 |
|
O6 |
C5 |
C10 |
109.319 |
|
O6 |
N7 |
C8 |
105.226 |
|
N7 |
C8 |
C10 |
112.235 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.692 |
|
H2 |
C1 |
H4 |
107.715 |
|
H2 |
C1 |
C5 |
110.729 |
|
H3 |
C1 |
H4 |
108.691 |
|
H3 |
C1 |
C5 |
110.208 |
|
H4 |
C1 |
C5 |
110.730 |
|
C5 |
C10 |
H11 |
127.996 |
|
N7 |
C8 |
H9 |
118.782 |
|
C8 |
C10 |
H11 |
128.573 |
|
H9 |
C8 |
C10 |
128.982 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.