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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
B3PW91/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.0953 |
0.0157 |
-0.0000 |
|
-2.0949 |
0.0444 |
-0.0000 |
| H2 |
-2.4503 |
-0.5219 |
0.8815 |
|
-2.4343 |
0.5920 |
0.8815 |
| H3 |
-2.5351 |
1.0111 |
-0.0008 |
|
-2.5631 |
-0.9380 |
-0.0008 |
| H4 |
-2.4501 |
-0.5233 |
-0.8808 |
|
-2.4341 |
0.5934 |
-0.8808 |
| C5 |
-0.6177 |
0.1092 |
-0.0000 |
|
-0.6206 |
-0.0914 |
-0.0000 |
| O6 |
0.0649 |
-1.0466 |
0.0001 |
|
0.0949 |
1.0443 |
0.0001 |
| N7 |
1.4252 |
-0.7842 |
-0.0001 |
|
1.4471 |
0.7430 |
-0.0001 |
| C8 |
1.5230 |
0.5159 |
-0.0000 |
|
1.5076 |
-0.5594 |
-0.0000 |
| H9 |
2.5053 |
0.9644 |
-0.0000 |
|
2.4766 |
-1.0359 |
0.0000 |
| C10 |
0.2570 |
1.1479 |
0.0000 |
|
0.2240 |
-1.1548 |
0.0001 |
| H11 |
0.0323 |
2.2001 |
0.0000 |
|
-0.0308 |
-2.2001 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
O6 |
N7 |
C8 |
H9 |
C10 |
H11 |
| C1 |
|
1.0919 |
1.0883 |
1.0918 |
1.4806 |
2.4072 |
3.6102 |
3.6527 |
4.6974 |
2.6106 |
3.0493 |
| H2 |
1.0919 |
| 1.7708 |
1.7623 |
2.1293 |
2.7163 |
3.9832 |
4.2002 |
5.2483 |
3.3007 |
3.7881 |
| H3 |
1.0883 |
1.7708 |
| 1.7709 |
2.1190 |
3.3158 |
4.3483 |
4.0883 |
5.0407 |
2.7955 |
2.8294 |
| H4 |
1.0918 |
1.7623 |
1.7709 |
| 2.1292 |
2.7157 |
3.9827 |
4.2002 |
5.2484 |
3.3011 |
3.7888 |
| C5 |
1.4806 |
2.1293 |
2.1190 |
2.1292 |
|
1.3423 |
2.2297 |
2.1790 |
3.2380 |
1.3580 |
2.1897 |
| O6 |
2.4072 |
2.7163 |
3.3158 |
2.7157 |
1.3423 |
|
1.3854 |
2.1372 |
3.1623 |
2.2029 |
3.2469 |
| N7 |
3.6102 |
3.9832 |
4.3483 |
3.9827 |
2.2297 |
1.3854 |
|
1.3038 |
2.0553 |
2.2578 |
3.2934 |
| C8 |
3.6527 |
4.2002 |
4.0883 |
4.2002 |
2.1790 |
2.1372 |
1.3038 |
|
1.0799 |
1.4150 |
2.2492 |
| H9 |
4.6974 |
5.2483 |
5.0407 |
5.2484 |
3.2380 |
3.1623 |
2.0553 |
1.0799 |
| 2.2558 |
2.7646 |
| C10 |
2.6106 |
3.3007 |
2.7955 |
3.3011 |
1.3580 |
2.2029 |
2.2578 |
1.4150 |
2.2558 |
|
1.0760 |
| H11 |
3.0493 |
3.7881 |
2.8294 |
3.7888 |
2.1897 |
3.2469 |
3.2934 |
2.2492 |
2.7646 |
1.0760 |
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Maximum atom distance is 5.2484Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O6 |
116.946 |
|
C1 |
C5 |
C10 |
133.720 |
|
C5 |
O6 |
N7 |
109.649 |
|
C5 |
C10 |
C8 |
103.571 |
|
O6 |
C5 |
C10 |
109.334 |
|
O6 |
N7 |
C8 |
105.219 |
|
N7 |
C8 |
C10 |
112.226 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.634 |
|
H2 |
C1 |
H4 |
107.614 |
|
H2 |
C1 |
C5 |
110.828 |
|
H3 |
C1 |
H4 |
108.638 |
|
H3 |
C1 |
C5 |
110.220 |
|
H4 |
C1 |
C5 |
110.823 |
|
C5 |
C10 |
H11 |
127.844 |
|
N7 |
C8 |
H9 |
118.848 |
|
C8 |
C10 |
H11 |
128.585 |
|
H9 |
C8 |
C10 |
128.926 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.