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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
B3LYP/CEP-121G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0906 |
0.0332 |
-0.0000 |
|
2.0875 |
-0.1176 |
-0.0000 |
| H2 |
2.4510 |
-0.5052 |
-0.8855 |
|
2.4694 |
0.4059 |
-0.8855 |
| H3 |
2.5216 |
1.0391 |
-0.0014 |
|
2.4776 |
-1.1400 |
-0.0014 |
| H4 |
2.4509 |
-0.5027 |
0.8870 |
|
2.4692 |
0.4034 |
0.8871 |
| C5 |
0.5900 |
0.1151 |
-0.0001 |
|
0.5849 |
-0.1388 |
-0.0001 |
| O6 |
-0.0875 |
-1.0649 |
0.0002 |
|
-0.0444 |
1.0676 |
0.0002 |
| N7 |
-1.4812 |
-0.8099 |
-0.0002 |
|
-1.4473 |
0.8690 |
-0.0002 |
| C8 |
-1.5824 |
0.5054 |
0.0001 |
|
-1.6015 |
-0.4412 |
0.0001 |
| H9 |
-2.5738 |
0.9495 |
0.0001 |
|
-2.6100 |
-0.8449 |
0.0001 |
| C10 |
-0.3052 |
1.1564 |
-0.0001 |
|
-0.3516 |
-1.1432 |
-0.0001 |
| H11 |
-0.0907 |
2.2176 |
0.0001 |
|
-0.1801 |
-2.2121 |
0.0001 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
O6 |
N7 |
C8 |
H9 |
C10 |
H11 |
| C1 |
|
1.0973 |
1.0944 |
1.0973 |
1.5028 |
2.4392 |
3.6699 |
3.7032 |
4.7535 |
2.6460 |
3.0870 |
| H2 |
1.0973 |
| 1.7809 |
1.7726 |
2.1523 |
2.7462 |
4.0422 |
4.2514 |
5.3056 |
3.3380 |
3.8286 |
| H3 |
1.0944 |
1.7809 |
| 1.7809 |
2.1413 |
3.3518 |
4.4092 |
4.1385 |
5.0962 |
2.8293 |
2.8658 |
| H4 |
1.0973 |
1.7726 |
1.7809 |
| 2.1521 |
2.7470 |
4.0427 |
4.2509 |
5.3050 |
3.3371 |
3.8271 |
| C5 |
1.5028 |
2.1523 |
2.1413 |
2.1521 |
|
1.3607 |
2.2683 |
2.2071 |
3.2719 |
1.3732 |
2.2099 |
| O6 |
2.4392 |
2.7462 |
3.3518 |
2.7470 |
1.3607 |
|
1.4169 |
2.1681 |
3.2000 |
2.2320 |
3.2825 |
| N7 |
3.6699 |
4.0422 |
4.4092 |
4.0427 |
2.2683 |
1.4169 |
|
1.3192 |
2.0710 |
2.2911 |
3.3315 |
| C8 |
3.7032 |
4.2514 |
4.1385 |
4.2509 |
2.2071 |
2.1681 |
1.3192 |
|
1.0863 |
1.4335 |
2.2708 |
| H9 |
4.7535 |
5.3056 |
5.0962 |
5.3050 |
3.2719 |
3.2000 |
2.0710 |
1.0863 |
| 2.2779 |
2.7881 |
| C10 |
2.6460 |
3.3380 |
2.8293 |
3.3371 |
1.3732 |
2.2320 |
2.2911 |
1.4335 |
2.2779 |
|
1.0826 |
| H11 |
3.0870 |
3.8286 |
2.8658 |
3.8271 |
2.2099 |
3.2825 |
3.3315 |
2.2708 |
2.7881 |
1.0826 |
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Maximum atom distance is 5.3056Å
between atoms H2 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O6 |
116.736 |
|
C1 |
C5 |
C10 |
133.807 |
|
C5 |
O6 |
N7 |
109.488 |
|
C5 |
C10 |
C8 |
103.674 |
|
O6 |
C5 |
C10 |
109.456 |
|
O6 |
N7 |
C8 |
104.769 |
|
N7 |
C8 |
C10 |
112.612 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.699 |
|
H2 |
C1 |
H4 |
107.750 |
|
H2 |
C1 |
C5 |
110.778 |
|
H3 |
C1 |
H4 |
108.700 |
|
H3 |
C1 |
C5 |
110.074 |
|
H4 |
C1 |
C5 |
110.766 |
|
C5 |
C10 |
H11 |
127.888 |
|
N7 |
C8 |
H9 |
118.529 |
|
C8 |
C10 |
H11 |
128.438 |
|
H9 |
C8 |
C10 |
128.859 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.