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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
B97D3/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.1089 |
0.0166 |
0.0001 |
|
2.1086 |
-0.0390 |
0.0000 |
| H2 |
2.4677 |
-0.5224 |
-0.8834 |
|
2.4530 |
-0.5872 |
-0.8835 |
| H3 |
2.5448 |
1.0176 |
-0.0003 |
|
2.5707 |
0.9502 |
-0.0005 |
| H4 |
2.4676 |
-0.5216 |
0.8841 |
|
2.4530 |
-0.5864 |
0.8840 |
| C5 |
0.6257 |
0.1077 |
0.0000 |
|
0.6283 |
0.0912 |
-0.0000 |
| O6 |
-0.0626 |
-1.0603 |
0.0002 |
|
-0.0905 |
-1.0583 |
0.0002 |
| N7 |
-1.4488 |
-0.7859 |
-0.0005 |
|
-1.4690 |
-0.7475 |
-0.0004 |
| C8 |
-1.5300 |
0.5265 |
0.0003 |
|
-1.5156 |
0.5666 |
0.0004 |
| H9 |
-2.5105 |
0.9868 |
0.0005 |
|
-2.4836 |
1.0526 |
0.0005 |
| C10 |
-0.2550 |
1.1521 |
-0.0002 |
|
-0.2246 |
1.1584 |
-0.0002 |
| H11 |
-0.0252 |
2.2063 |
-0.0003 |
|
0.0329 |
2.2062 |
-0.0004 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
O6 |
N7 |
C8 |
H9 |
C10 |
H11 |
| C1 |
|
1.0953 |
1.0917 |
1.0953 |
1.4860 |
2.4239 |
3.6472 |
3.6745 |
4.7202 |
2.6226 |
3.0577 |
| H2 |
1.0953 |
| 1.7769 |
1.7675 |
2.1378 |
2.7335 |
4.0234 |
4.2264 |
5.2764 |
3.3162 |
3.8000 |
| H3 |
1.0917 |
1.7769 |
| 1.7769 |
2.1238 |
3.3341 |
4.3819 |
4.1042 |
5.0554 |
2.8031 |
2.8316 |
| H4 |
1.0953 |
1.7675 |
1.7769 |
| 2.1378 |
2.7337 |
4.0238 |
4.2261 |
5.2761 |
3.3160 |
3.7998 |
| C5 |
1.4860 |
2.1378 |
2.1238 |
2.1378 |
|
1.3558 |
2.2588 |
2.1960 |
3.2571 |
1.3662 |
2.1973 |
| O6 |
2.4239 |
2.7335 |
3.3341 |
2.7337 |
1.3558 |
|
1.4131 |
2.1613 |
3.1911 |
2.2208 |
3.2669 |
| N7 |
3.6472 |
4.0234 |
4.3819 |
4.0238 |
2.2588 |
1.4131 |
|
1.3149 |
2.0663 |
2.2762 |
3.3136 |
| C8 |
3.6745 |
4.2264 |
4.1042 |
4.2261 |
2.1960 |
2.1613 |
1.3149 |
|
1.0832 |
1.4202 |
2.2553 |
| H9 |
4.7202 |
5.2764 |
5.0554 |
5.2761 |
3.2571 |
3.1911 |
2.0663 |
1.0832 |
| 2.2615 |
2.7683 |
| C10 |
2.6226 |
3.3162 |
2.8031 |
3.3160 |
1.3662 |
2.2208 |
2.2762 |
1.4202 |
2.2615 |
|
1.0790 |
| H11 |
3.0577 |
3.8000 |
2.8316 |
3.7998 |
2.1973 |
3.2669 |
3.3136 |
2.2553 |
2.7683 |
1.0790 |
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Maximum atom distance is 5.2764Å
between atoms H2 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O6 |
117.026 |
|
C1 |
C5 |
C10 |
134.101 |
|
C5 |
O6 |
N7 |
109.802 |
|
C5 |
C10 |
C8 |
104.233 |
|
O6 |
C5 |
C10 |
108.874 |
|
O6 |
N7 |
C8 |
104.708 |
|
N7 |
C8 |
C10 |
112.383 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.643 |
|
H2 |
C1 |
H4 |
107.723 |
|
H2 |
C1 |
C5 |
110.860 |
|
H3 |
C1 |
H4 |
108.643 |
|
H3 |
C1 |
C5 |
110.034 |
|
H4 |
C1 |
C5 |
110.860 |
|
C5 |
C10 |
H11 |
127.459 |
|
N7 |
C8 |
H9 |
118.657 |
|
C8 |
C10 |
H11 |
128.308 |
|
H9 |
C8 |
C10 |
128.960 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.