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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
HF/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0821 |
0.0292 |
0.0001 |
|
2.0816 |
0.0537 |
0.0001 |
| H2 |
2.4273 |
-0.5075 |
-0.8833 |
|
2.4052 |
0.6037 |
-0.8833 |
| H3 |
2.5072 |
1.0302 |
-0.0000 |
|
2.5462 |
-0.9296 |
-0.0000 |
| H4 |
2.4273 |
-0.5073 |
0.8835 |
|
2.4051 |
0.6036 |
0.8835 |
| C5 |
0.5765 |
0.1120 |
0.0000 |
|
0.5805 |
-0.0890 |
0.0000 |
| O6 |
-0.0921 |
-1.0399 |
-0.0001 |
|
-0.1335 |
1.0354 |
-0.0001 |
| N7 |
-1.4462 |
-0.8033 |
0.0001 |
|
-1.4771 |
0.7451 |
0.0001 |
| C8 |
-1.5813 |
0.4832 |
0.0001 |
|
-1.5608 |
-0.5458 |
0.0001 |
| H9 |
-2.5723 |
0.9050 |
0.0000 |
|
-2.5342 |
-1.0067 |
0.0000 |
| C10 |
-0.3049 |
1.1568 |
-0.0001 |
|
-0.2586 |
-1.1680 |
-0.0001 |
| H11 |
-0.0949 |
2.2102 |
0.0000 |
|
-0.0068 |
-2.2122 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
O6 |
N7 |
C8 |
H9 |
C10 |
H11 |
| C1 |
|
1.0897 |
1.0875 |
1.0897 |
1.5078 |
2.4228 |
3.6252 |
3.6914 |
4.7360 |
2.6399 |
3.0815 |
| H2 |
1.0897 |
| 1.7751 |
1.7668 |
2.1423 |
2.7223 |
3.9840 |
4.2227 |
5.2699 |
3.3188 |
3.8115 |
| H3 |
1.0875 |
1.7751 |
| 1.7751 |
2.1379 |
3.3229 |
4.3579 |
4.1249 |
5.0810 |
2.8149 |
2.8571 |
| H4 |
1.0897 |
1.7668 |
1.7751 |
| 2.1423 |
2.7225 |
3.9840 |
4.2226 |
5.2698 |
3.3189 |
3.8114 |
| C5 |
1.5078 |
2.1423 |
2.1379 |
2.1423 |
|
1.3319 |
2.2202 |
2.1895 |
3.2471 |
1.3669 |
2.2030 |
| O6 |
2.4228 |
2.7223 |
3.3229 |
2.7225 |
1.3319 |
|
1.3746 |
2.1302 |
3.1518 |
2.2070 |
3.2501 |
| N7 |
3.6252 |
3.9840 |
4.3579 |
3.9840 |
2.2202 |
1.3746 |
|
1.2936 |
2.0461 |
2.2682 |
3.3026 |
| C8 |
3.6914 |
4.2227 |
4.1249 |
4.2226 |
2.1895 |
2.1302 |
1.2936 |
|
1.0770 |
1.4433 |
2.2786 |
| H9 |
4.7360 |
5.2699 |
5.0810 |
5.2698 |
3.2471 |
3.1518 |
2.0461 |
1.0770 |
| 2.2814 |
2.8002 |
| C10 |
2.6399 |
3.3188 |
2.8149 |
3.3189 |
1.3669 |
2.2070 |
2.2682 |
1.4433 |
2.2814 |
|
1.0741 |
| H11 |
3.0815 |
3.8115 |
2.8571 |
3.8114 |
2.2030 |
3.2501 |
3.3026 |
2.2786 |
2.8002 |
1.0741 |
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Maximum atom distance is 5.2699Å
between atoms H2 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O6 |
116.983 |
|
C1 |
C5 |
C10 |
133.300 |
|
C5 |
O6 |
N7 |
110.219 |
|
C5 |
C10 |
C8 |
102.331 |
|
O6 |
C5 |
C10 |
109.717 |
|
O6 |
N7 |
C8 |
105.907 |
|
N7 |
C8 |
C10 |
111.827 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
109.233 |
|
H2 |
C1 |
H4 |
108.317 |
|
H2 |
C1 |
C5 |
110.083 |
|
H3 |
C1 |
H4 |
109.232 |
|
H3 |
C1 |
C5 |
109.862 |
|
H4 |
C1 |
C5 |
110.083 |
|
C5 |
C10 |
H11 |
128.575 |
|
N7 |
C8 |
H9 |
119.050 |
|
C8 |
C10 |
H11 |
129.094 |
|
H9 |
C8 |
C10 |
129.123 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.