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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
LSDA/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0891 |
0.0175 |
0.0000 |
|
2.0877 |
-0.0784 |
0.0000 |
| H2 |
2.4533 |
-0.5275 |
-0.8925 |
|
2.4676 |
0.4558 |
-0.8925 |
| H3 |
2.5313 |
1.0285 |
-0.0005 |
|
2.5003 |
-1.1018 |
-0.0006 |
| H4 |
2.4533 |
-0.5266 |
0.8932 |
|
2.4676 |
0.4548 |
0.8932 |
| C5 |
0.6225 |
0.1115 |
-0.0000 |
|
0.6190 |
-0.1296 |
-0.0000 |
| O6 |
-0.0617 |
-1.0455 |
0.0000 |
|
-0.0312 |
1.0469 |
0.0000 |
| N7 |
-1.4154 |
-0.7948 |
-0.0000 |
|
-1.3916 |
0.8357 |
0.0000 |
| C8 |
-1.5255 |
0.5144 |
-0.0000 |
|
-1.5398 |
-0.4698 |
0.0000 |
| H9 |
-2.5283 |
0.9578 |
-0.0000 |
|
-2.5551 |
-0.8837 |
-0.0000 |
| C10 |
-0.2644 |
1.1523 |
-0.0001 |
|
-0.2978 |
-1.1441 |
-0.0001 |
| H11 |
-0.0388 |
2.2214 |
-0.0001 |
|
-0.1035 |
-2.2193 |
-0.0002 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
O6 |
N7 |
C8 |
H9 |
C10 |
H11 |
| C1 |
|
1.1074 |
1.1035 |
1.1074 |
1.4696 |
2.3992 |
3.5974 |
3.6486 |
4.7121 |
2.6128 |
3.0635 |
| H2 |
1.1074 |
| 1.7953 |
1.7857 |
2.1346 |
2.7185 |
3.9792 |
4.2086 |
5.2743 |
3.3172 |
3.8162 |
| H3 |
1.1035 |
1.7953 |
| 1.7953 |
2.1177 |
3.3205 |
4.3475 |
4.0892 |
5.0601 |
2.7985 |
2.8335 |
| H4 |
1.1074 |
1.7857 |
1.7953 |
| 2.1347 |
2.7189 |
3.9795 |
4.2086 |
5.2742 |
3.3169 |
3.8157 |
| C5 |
1.4696 |
2.1346 |
2.1177 |
2.1347 |
|
1.3442 |
2.2303 |
2.1854 |
3.2624 |
1.3674 |
2.2111 |
| O6 |
2.3992 |
2.7185 |
3.3205 |
2.7189 |
1.3442 |
|
1.3767 |
2.1392 |
3.1776 |
2.2071 |
3.2670 |
| N7 |
3.5974 |
3.9792 |
4.3475 |
3.9795 |
2.2303 |
1.3767 |
|
1.3139 |
2.0761 |
2.2618 |
3.3155 |
| C8 |
3.6486 |
4.2086 |
4.0892 |
4.2086 |
2.1854 |
2.1392 |
1.3139 |
|
1.0964 |
1.4132 |
2.2636 |
| H9 |
4.7121 |
5.2743 |
5.0601 |
5.2742 |
3.2624 |
3.1776 |
2.0761 |
1.0964 |
| 2.2722 |
2.7918 |
| C10 |
2.6128 |
3.3172 |
2.7985 |
3.3169 |
1.3674 |
2.2071 |
2.2618 |
1.4132 |
2.2722 |
|
1.0927 |
| H11 |
3.0635 |
3.8162 |
2.8335 |
3.8157 |
2.2111 |
3.2670 |
3.3155 |
2.2636 |
2.7918 |
1.0927 |
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Maximum atom distance is 5.2743Å
between atoms H2 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O6 |
116.929 |
|
C1 |
C5 |
C10 |
134.105 |
|
C5 |
O6 |
N7 |
110.105 |
|
C5 |
C10 |
C8 |
103.608 |
|
O6 |
C5 |
C10 |
108.966 |
|
O6 |
N7 |
C8 |
105.299 |
|
N7 |
C8 |
C10 |
112.022 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.584 |
|
H2 |
C1 |
H4 |
107.466 |
|
H2 |
C1 |
C5 |
111.079 |
|
H3 |
C1 |
H4 |
108.583 |
|
H3 |
C1 |
C5 |
109.957 |
|
H4 |
C1 |
C5 |
111.080 |
|
C5 |
C10 |
H11 |
127.649 |
|
N7 |
C8 |
H9 |
118.657 |
|
C8 |
C10 |
H11 |
128.743 |
|
H9 |
C8 |
C10 |
129.321 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.