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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=
HSEh1PBE/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1308 |
0.0000 |
|
0.1012 |
0.0828 |
0.0000 |
| C2 |
0.9174 |
-1.0491 |
0.0000 |
|
-1.3929 |
0.0458 |
0.0000 |
| N3 |
0.2788 |
1.3631 |
0.0000 |
|
0.8785 |
1.0789 |
0.0000 |
| O4 |
-1.2918 |
-0.2550 |
0.0000 |
|
0.6206 |
-1.1612 |
0.0000 |
| H5 |
1.9598 |
-0.7353 |
0.0000 |
|
-1.8100 |
1.0512 |
0.0000 |
| H6 |
0.7263 |
-1.6670 |
0.8797 |
|
-1.7501 |
-0.4935 |
0.8797 |
| H7 |
0.7263 |
-1.6670 |
-0.8797 |
|
-1.7501 |
-0.4935 |
-0.8797 |
| H8 |
1.2806 |
1.5192 |
0.0000 |
|
0.3649 |
1.9532 |
0.0000 |
| H9 |
-1.8150 |
0.5581 |
0.0000 |
|
1.5813 |
-1.0513 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4946 |
1.2635 |
1.3481 |
2.1426 |
2.1292 |
2.1292 |
1.8889 |
1.8646 |
| C2 |
1.4946 |
| 2.4953 |
2.3476 |
1.0885 |
1.0919 |
1.0919 |
2.5939 |
3.1701 |
| N3 |
1.2635 |
2.4953 |
| 2.2550 |
2.6886 |
3.1868 |
3.1868 |
1.0139 |
2.2432 |
| O4 |
1.3481 |
2.3476 |
2.2550 |
| 3.2868 |
2.6154 |
2.6154 |
3.1249 |
0.9669 |
| H5 |
2.1426 |
1.0885 |
2.6886 |
3.2868 |
| 1.7786 |
1.7786 |
2.3546 |
3.9902 |
| H6 |
2.1292 |
1.0919 |
3.1868 |
2.6154 |
1.7786 |
| 1.7594 |
3.3516 |
3.4905 |
| H7 |
2.1292 |
1.0919 |
3.1868 |
2.6154 |
1.7786 |
1.7594 |
| 3.3516 |
3.4905 |
| H8 |
1.8889 |
2.5939 |
1.0139 |
3.1249 |
2.3546 |
3.3516 |
3.3516 |
| 3.2414 |
| H9 |
1.8646 |
3.1701 |
2.2432 |
0.9669 |
3.9902 |
3.4905 |
3.4905 |
3.2414 |
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Maximum atom distance is 3.9902Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.385 |
|
C2 |
C1 |
O4 |
111.240 |
|
N3 |
C1 |
O4 |
119.375 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.109 |
|
C1 |
C2 |
H6 |
109.834 |
|
C1 |
C2 |
H7 |
109.834 |
|
C1 |
N3 |
H8 |
111.606 |
|
C1 |
O4 |
H9 |
106.133 |
|
H5 |
C2 |
H6 |
109.318 |
|
H5 |
C2 |
H7 |
109.318 |
|
H6 |
C2 |
H7 |
107.348 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.