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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 C4H5NO (Isoxazole, 5-methyl-)
1A C1
1910171554
InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3 INChIKey=AGQOIYCTCOEHGR-UHFFFAOYSA-N
MP2/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1670 |
0.0142 |
0.0000 |
|
-2.1647 |
-0.1003 |
0.0000 |
| H2 |
-2.5201 |
-0.5255 |
0.8949 |
|
-2.5390 |
0.4250 |
0.8949 |
| H3 |
-2.6088 |
1.0241 |
-0.0016 |
|
-2.5660 |
-1.1270 |
-0.0015 |
| H4 |
-2.5198 |
-0.5283 |
-0.8933 |
|
-2.5388 |
0.4277 |
-0.8933 |
| C5 |
-0.6593 |
0.1270 |
-0.0000 |
|
-0.6537 |
-0.1531 |
0.0000 |
| O6 |
0.0605 |
-1.1041 |
-0.0001 |
|
0.0166 |
1.1057 |
-0.0001 |
| N7 |
1.5100 |
-0.8075 |
0.0001 |
|
1.4768 |
0.8669 |
0.0001 |
| C8 |
1.5709 |
0.5590 |
-0.0000 |
|
1.5919 |
-0.4961 |
-0.0000 |
| H9 |
2.5514 |
1.0279 |
0.0000 |
|
2.5902 |
-0.9257 |
0.0000 |
| C10 |
0.2573 |
1.1749 |
-0.0000 |
|
0.3038 |
-1.1638 |
0.0000 |
| H11 |
0.0307 |
2.2366 |
-0.0001 |
|
0.1196 |
-2.2336 |
-0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
O6 |
N7 |
C8 |
H9 |
C10 |
H11 |
| C1 |
|
1.1031 |
1.1023 |
1.1031 |
1.5119 |
2.4925 |
3.7677 |
3.7774 |
4.8260 |
2.6879 |
3.1255 |
| H2 |
1.1031 |
| 1.7925 |
1.7882 |
2.1654 |
2.7920 |
4.1379 |
4.3259 |
5.3790 |
3.3773 |
3.8648 |
| H3 |
1.1023 |
1.7925 |
| 1.7925 |
2.1460 |
3.4139 |
4.5077 |
4.2055 |
5.1602 |
2.8701 |
2.9047 |
| H4 |
1.1031 |
1.7882 |
1.7925 |
| 2.1654 |
2.7906 |
4.1371 |
4.3260 |
5.3793 |
3.3781 |
3.8662 |
| C5 |
1.5119 |
2.1654 |
2.1460 |
2.1654 |
|
1.4261 |
2.3621 |
2.2716 |
3.3347 |
1.3922 |
2.2196 |
| O6 |
2.4925 |
2.7920 |
3.4139 |
2.7906 |
1.4261 |
|
1.4795 |
2.2466 |
3.2787 |
2.2876 |
3.3409 |
| N7 |
3.7677 |
4.1379 |
4.5077 |
4.1371 |
2.3621 |
1.4795 |
|
1.3678 |
2.1102 |
2.3451 |
3.3845 |
| C8 |
3.7774 |
4.3259 |
4.2055 |
4.3260 |
2.2716 |
2.2466 |
1.3678 |
|
1.0868 |
1.4508 |
2.2774 |
| H9 |
4.8260 |
5.3790 |
5.1602 |
5.3793 |
3.3347 |
3.2787 |
2.1102 |
1.0868 |
| 2.2988 |
2.7954 |
| C10 |
2.6879 |
3.3773 |
2.8701 |
3.3781 |
1.3922 |
2.2876 |
2.3451 |
1.4508 |
2.2988 |
|
1.0856 |
| H11 |
3.1255 |
3.8648 |
2.9047 |
3.8662 |
2.2196 |
3.3409 |
3.3845 |
2.2774 |
2.7954 |
1.0856 |
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Maximum atom distance is 5.3793Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O6 |
116.035 |
|
C1 |
C5 |
C10 |
135.454 |
|
C5 |
O6 |
N7 |
108.749 |
|
C5 |
C10 |
C8 |
106.052 |
|
O6 |
C5 |
C10 |
108.510 |
|
O6 |
N7 |
C8 |
104.116 |
|
N7 |
C8 |
C10 |
112.573 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.735 |
|
H2 |
C1 |
H4 |
108.299 |
|
H2 |
C1 |
C5 |
110.837 |
|
H3 |
C1 |
H4 |
108.737 |
|
H3 |
C1 |
C5 |
109.348 |
|
H4 |
C1 |
C5 |
110.831 |
|
C5 |
C10 |
H11 |
126.776 |
|
N7 |
C8 |
H9 |
118.112 |
|
C8 |
C10 |
H11 |
127.171 |
|
H9 |
C8 |
C10 |
129.315 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.