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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
wB97X-D/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.1030 |
0.0123 |
0.0000 |
|
2.1026 |
-0.0432 |
0.0000 |
| H2 |
2.4523 |
-0.5272 |
-0.8846 |
|
2.4376 |
-0.5917 |
-0.8846 |
| H3 |
2.5458 |
1.0098 |
-0.0004 |
|
2.5715 |
0.9423 |
-0.0005 |
| H4 |
2.4524 |
-0.5264 |
0.8851 |
|
2.4376 |
-0.5909 |
0.8851 |
| C5 |
0.6203 |
0.1136 |
-0.0000 |
|
0.6231 |
0.0972 |
-0.0000 |
| O6 |
-0.0649 |
-1.0433 |
0.0000 |
|
-0.0924 |
-1.0412 |
0.0000 |
| N7 |
-1.4292 |
-0.7893 |
-0.0001 |
|
-1.4496 |
-0.7513 |
-0.0000 |
| C8 |
-1.5272 |
0.5153 |
0.0001 |
|
-1.5131 |
0.5554 |
0.0001 |
| H9 |
-2.5125 |
0.9607 |
0.0001 |
|
-2.4863 |
1.0267 |
0.0001 |
| C10 |
-0.2590 |
1.1503 |
-0.0001 |
|
-0.2286 |
1.1568 |
-0.0001 |
| H11 |
-0.0362 |
2.2056 |
-0.0001 |
|
0.0220 |
2.2058 |
-0.0001 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
O6 |
N7 |
C8 |
H9 |
C10 |
H11 |
| C1 |
|
1.0935 |
1.0913 |
1.0935 |
1.4862 |
2.4113 |
3.6221 |
3.6649 |
4.7120 |
2.6219 |
3.0638 |
| H2 |
1.0935 |
| 1.7756 |
1.7697 |
2.1329 |
2.7176 |
3.9897 |
4.2079 |
5.2580 |
3.3088 |
3.8005 |
| H3 |
1.0913 |
1.7756 |
| 1.7756 |
2.1238 |
3.3213 |
4.3632 |
4.1029 |
5.0586 |
2.8083 |
2.8455 |
| H4 |
1.0935 |
1.7697 |
1.7756 |
| 2.1329 |
2.7180 |
3.9899 |
4.2078 |
5.2579 |
3.3086 |
3.8001 |
| C5 |
1.4862 |
2.1329 |
2.1238 |
2.1329 |
|
1.3446 |
2.2396 |
2.1848 |
3.2454 |
1.3594 |
2.1927 |
| O6 |
2.4113 |
2.7176 |
3.3213 |
2.7180 |
1.3446 |
|
1.3877 |
2.1372 |
3.1634 |
2.2022 |
3.2490 |
| N7 |
3.6221 |
3.9897 |
4.3632 |
3.9899 |
2.2396 |
1.3877 |
|
1.3083 |
2.0582 |
2.2653 |
3.3030 |
| C8 |
3.6649 |
4.2079 |
4.1029 |
4.2078 |
2.1848 |
2.1372 |
1.3083 |
|
1.0813 |
1.4183 |
2.2540 |
| H9 |
4.7120 |
5.2580 |
5.0586 |
5.2579 |
3.2454 |
3.1634 |
2.0582 |
1.0813 |
| 2.2615 |
2.7716 |
| C10 |
2.6219 |
3.3088 |
2.8083 |
3.3086 |
1.3594 |
2.2022 |
2.2653 |
1.4183 |
2.2615 |
|
1.0786 |
| H11 |
3.0638 |
3.8005 |
2.8455 |
3.8001 |
2.1927 |
3.2490 |
3.3030 |
2.2540 |
2.7716 |
1.0786 |
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Maximum atom distance is 5.2580Å
between atoms H2 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O6 |
116.733 |
|
C1 |
C5 |
C10 |
134.209 |
|
C5 |
O6 |
N7 |
110.094 |
|
C5 |
C10 |
C8 |
103.704 |
|
O6 |
C5 |
C10 |
109.058 |
|
O6 |
N7 |
C8 |
104.841 |
|
N7 |
C8 |
C10 |
112.303 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.726 |
|
H2 |
C1 |
H4 |
108.039 |
|
H2 |
C1 |
C5 |
110.629 |
|
H3 |
C1 |
H4 |
108.725 |
|
H3 |
C1 |
C5 |
110.029 |
|
H4 |
C1 |
C5 |
110.630 |
|
C5 |
C10 |
H11 |
127.776 |
|
N7 |
C8 |
H9 |
118.621 |
|
C8 |
C10 |
H11 |
128.520 |
|
H9 |
C8 |
C10 |
129.076 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.