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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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Geometry for C4H5NO (3-Methylisoxazole)
1A C1
1910171554
InChI=1S/C4H5NO/c1-4-2-3-6-5-4/h2-3H,1H3 INChIKey=CUMCMYMKECWGHO-UHFFFAOYSA-N
HF/6-31G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
2.1269 |
0.0413 |
0.0001 |
|
2.1273 |
-0.0034 |
0.0001 |
H2 |
2.4989 |
0.5584 |
0.8765 |
|
2.5101 |
0.5058 |
0.8765 |
H3 |
2.5200 |
-0.9647 |
-0.0002 |
|
2.4992 |
-1.0174 |
-0.0002 |
H4 |
2.4989 |
0.5588 |
-0.8761 |
|
2.5101 |
0.5062 |
-0.8761 |
C5 |
-1.4885 |
0.5816 |
-0.0000 |
|
-1.4760 |
0.6128 |
-0.0000 |
O6 |
-1.3799 |
-0.7641 |
0.0001 |
|
-1.3956 |
-0.7349 |
0.0001 |
N7 |
-0.0093 |
-1.1132 |
-0.0001 |
|
-0.0327 |
-1.1128 |
-0.0001 |
C8 |
0.6370 |
0.0112 |
0.0000 |
|
0.6371 |
-0.0022 |
0.0000 |
C9 |
-0.2648 |
1.1330 |
-0.0001 |
|
-0.2410 |
1.1383 |
-0.0001 |
H10 |
-0.0034 |
2.1652 |
-0.0000 |
|
0.0421 |
2.1648 |
-0.0000 |
H11 |
-2.4734 |
0.9845 |
0.0001 |
|
-2.4521 |
1.0362 |
0.0001 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
O6 |
N7 |
C8 |
C9 |
H10 |
H11 |
C1 |
|
1.0835 |
1.0800 |
1.0835 |
3.6556 |
3.5980 |
2.4282 |
1.4901 |
2.6291 |
3.0082 |
4.6959 |
H2 |
1.0835 |
| 1.7575 |
1.7526 |
4.0827 |
4.1907 |
3.1391 |
2.1294 |
2.9558 |
3.1002 |
5.0668 |
H3 |
1.0800 |
1.7575 |
| 1.7575 |
4.2964 |
3.9050 |
2.5336 |
2.1208 |
3.4865 |
4.0204 |
5.3603 |
H4 |
1.0835 |
1.7526 |
1.7575 |
| 4.0826 |
4.1908 |
3.1391 |
2.1293 |
2.9556 |
3.0999 |
5.0668 |
C5 |
3.6556 |
4.0827 |
4.2964 |
4.0826 |
|
1.3501 |
2.2496 |
2.2008 |
1.3422 |
2.1710 |
1.0640 |
O6 |
3.5980 |
4.1907 |
3.9050 |
4.1908 |
1.3501 |
|
1.4144 |
2.1608 |
2.2005 |
3.2366 |
2.0623 |
N7 |
2.4282 |
3.1391 |
2.5336 |
3.1391 |
2.2496 |
1.4144 |
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1.2969 |
2.2607 |
3.2784 |
3.2360 |
C8 |
1.4901 |
2.1294 |
2.1208 |
2.1293 |
2.2008 |
2.1608 |
1.2969 |
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1.4394 |
2.2472 |
3.2591 |
C9 |
2.6291 |
2.9558 |
3.4865 |
2.9556 |
1.3422 |
2.2005 |
2.2607 |
1.4394 |
|
1.0648 |
2.2135 |
H10 |
3.0082 |
3.1002 |
4.0204 |
3.0999 |
2.1710 |
3.2366 |
3.2784 |
2.2472 |
1.0648 |
| 2.7377 |
H11 |
4.6959 |
5.0668 |
5.3603 |
5.0668 |
1.0640 |
2.0623 |
3.2360 |
3.2591 |
2.2135 |
2.7377 |
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Maximum atom distance is 5.3603Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C8 |
N7 |
121.048 |
|
C1 |
C8 |
C9 |
127.641 |
C5 |
O6 |
N7 |
108.908 |
|
C5 |
C9 |
C8 |
104.543 |
O6 |
C5 |
C9 |
109.637 |
|
O6 |
N7 |
C8 |
105.599 |
N7 |
C8 |
C9 |
111.311 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
H3 |
108.648 |
|
H2 |
C1 |
H4 |
107.950 |
H2 |
C1 |
C8 |
110.668 |
|
H3 |
C1 |
H4 |
108.648 |
H3 |
C1 |
C8 |
110.189 |
|
H4 |
C1 |
C8 |
110.666 |
C5 |
C9 |
H10 |
128.466 |
|
O6 |
C5 |
H11 |
116.862 |
C8 |
C9 |
H10 |
126.990 |
|
C9 |
C5 |
H11 |
133.501 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.