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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 CH3C(OH)=NH (Ethaninidic acid)
1A' CS
1910171554
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) INChIKey=
B3PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1321 |
0.0000 |
|
0.0964 |
-0.0903 |
0.0000 |
| C2 |
0.9203 |
-1.0549 |
0.0000 |
|
-0.1403 |
1.3928 |
0.0000 |
| N3 |
0.2767 |
1.3728 |
0.0000 |
|
1.1908 |
-0.7370 |
0.0000 |
| O4 |
-1.2942 |
-0.2579 |
0.0000 |
|
-1.0732 |
-0.7679 |
0.0000 |
| H5 |
1.9662 |
-0.7449 |
0.0000 |
|
0.8012 |
1.9439 |
0.0000 |
| H6 |
0.7277 |
-1.6746 |
0.8809 |
|
-0.7241 |
1.6762 |
0.8809 |
| H7 |
0.7277 |
-1.6746 |
-0.8809 |
|
-0.7241 |
1.6762 |
-0.8809 |
| H8 |
1.2834 |
1.5209 |
0.0000 |
|
1.9874 |
-0.1037 |
0.0000 |
| H9 |
-1.8101 |
0.5635 |
0.0000 |
|
-0.8268 |
-1.7060 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5019 |
1.2712 |
1.3516 |
2.1529 |
2.1377 |
2.1377 |
1.8910 |
1.8608 |
| C2 |
1.5019 |
| 2.5116 |
2.3535 |
1.0909 |
1.0941 |
1.0941 |
2.6013 |
3.1740 |
| N3 |
1.2712 |
2.5116 |
| 2.2643 |
2.7091 |
3.2041 |
3.2041 |
1.0176 |
2.2383 |
| O4 |
1.3516 |
2.3535 |
2.2643 |
| 3.2965 |
2.6213 |
2.6213 |
3.1318 |
0.9700 |
| H5 |
2.1529 |
1.0909 |
2.7091 |
3.2965 |
| 1.7816 |
1.7816 |
2.3664 |
3.9965 |
| H6 |
2.1377 |
1.0941 |
3.2041 |
2.6213 |
1.7816 |
| 1.7619 |
3.3609 |
3.4965 |
| H7 |
2.1377 |
1.0941 |
3.2041 |
2.6213 |
1.7816 |
1.7619 |
| 3.3609 |
3.4965 |
| H8 |
1.8910 |
2.6013 |
1.0176 |
3.1318 |
2.3664 |
3.3609 |
3.3609 |
| 3.2383 |
| H9 |
1.8608 |
3.1740 |
2.2383 |
0.9700 |
3.9965 |
3.4965 |
3.4965 |
3.2383 |
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Maximum atom distance is 3.9965Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.642 |
|
C2 |
C1 |
O4 |
111.017 |
|
N3 |
C1 |
O4 |
119.341 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.278 |
|
C1 |
C2 |
H6 |
109.865 |
|
C1 |
C2 |
H7 |
109.865 |
|
C1 |
N3 |
H8 |
110.939 |
|
C1 |
O4 |
H9 |
105.366 |
|
H5 |
C2 |
H6 |
109.247 |
|
H5 |
C2 |
H7 |
109.247 |
|
H6 |
C2 |
H7 |
107.249 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.