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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
PBEPBE/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.1101 |
0.0159 |
0.0000 |
|
2.1098 |
-0.0401 |
0.0000 |
| H2 |
2.4681 |
-0.5252 |
-0.8870 |
|
2.4534 |
-0.5904 |
-0.8871 |
| H3 |
2.5523 |
1.0186 |
-0.0004 |
|
2.5784 |
0.9506 |
-0.0004 |
| H4 |
2.4682 |
-0.5244 |
0.8876 |
|
2.4534 |
-0.5896 |
0.8875 |
| C5 |
0.6265 |
0.1125 |
-0.0000 |
|
0.6293 |
0.0958 |
-0.0000 |
| O6 |
-0.0632 |
-1.0559 |
0.0000 |
|
-0.0912 |
-1.0539 |
0.0000 |
| N7 |
-1.4407 |
-0.7923 |
-0.0001 |
|
-1.4612 |
-0.7538 |
-0.0000 |
| C8 |
-1.5326 |
0.5231 |
0.0001 |
|
-1.5182 |
0.5635 |
0.0001 |
| H9 |
-2.5212 |
0.9758 |
0.0001 |
|
-2.4945 |
1.0423 |
0.0001 |
| C10 |
-0.2609 |
1.1542 |
-0.0001 |
|
-0.2302 |
1.1607 |
-0.0000 |
| H11 |
-0.0361 |
2.2143 |
-0.0001 |
|
0.0226 |
2.2145 |
-0.0001 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
O6 |
N7 |
C8 |
H9 |
C10 |
H11 |
| C1 |
|
1.0990 |
1.0959 |
1.0990 |
1.4868 |
2.4233 |
3.6416 |
3.6779 |
4.7298 |
2.6302 |
3.0724 |
| H2 |
1.0990 |
| 1.7822 |
1.7746 |
2.1413 |
2.7343 |
4.0171 |
4.2298 |
5.2852 |
3.3249 |
3.8161 |
| H3 |
1.0959 |
1.7822 |
| 1.7822 |
2.1283 |
3.3383 |
4.3844 |
4.1148 |
5.0737 |
2.8165 |
2.8513 |
| H4 |
1.0990 |
1.7746 |
1.7822 |
| 2.1413 |
2.7346 |
4.0173 |
4.2297 |
5.2851 |
3.3247 |
3.8158 |
| C5 |
1.4868 |
2.1413 |
2.1283 |
2.1413 |
|
1.3568 |
2.2565 |
2.1978 |
3.2640 |
1.3685 |
2.2038 |
| O6 |
2.4233 |
2.7343 |
3.3383 |
2.7346 |
1.3568 |
|
1.4025 |
2.1569 |
3.1890 |
2.2190 |
3.2704 |
| N7 |
3.6416 |
4.0171 |
4.3844 |
4.0173 |
2.2565 |
1.4025 |
|
1.3186 |
2.0721 |
2.2761 |
3.3185 |
| C8 |
3.6779 |
4.2298 |
4.1148 |
4.2297 |
2.1978 |
2.1569 |
1.3186 |
|
1.0874 |
1.4197 |
2.2582 |
| H9 |
4.7298 |
5.2852 |
5.0737 |
5.2851 |
3.2640 |
3.1890 |
2.0721 |
1.0874 |
| 2.2674 |
2.7766 |
| C10 |
2.6302 |
3.3249 |
2.8165 |
3.3247 |
1.3685 |
2.2190 |
2.2761 |
1.4197 |
2.2674 |
|
1.0837 |
| H11 |
3.0724 |
3.8161 |
2.8513 |
3.8158 |
2.2038 |
3.2704 |
3.3185 |
2.2582 |
2.7766 |
1.0837 |
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Maximum atom distance is 5.2852Å
between atoms H2 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O6 |
116.828 |
|
C1 |
C5 |
C10 |
134.153 |
|
C5 |
O6 |
N7 |
109.719 |
|
C5 |
C10 |
C8 |
104.031 |
|
O6 |
C5 |
C10 |
109.020 |
|
O6 |
N7 |
C8 |
104.831 |
|
N7 |
C8 |
C10 |
112.400 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.585 |
|
H2 |
C1 |
H4 |
107.682 |
|
H2 |
C1 |
C5 |
110.918 |
|
H3 |
C1 |
H4 |
108.584 |
|
H3 |
C1 |
C5 |
110.068 |
|
H4 |
C1 |
C5 |
110.919 |
|
C5 |
C10 |
H11 |
127.602 |
|
N7 |
C8 |
H9 |
118.597 |
|
C8 |
C10 |
H11 |
128.367 |
|
H9 |
C8 |
C10 |
129.003 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.