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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=
B3LYP/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.1307 |
0.0000 |
|
0.0996 |
0.0846 |
0.0000 |
C2 |
0.9442 |
-1.0396 |
0.0000 |
|
-1.4036 |
0.0466 |
0.0000 |
N3 |
0.2544 |
1.3793 |
0.0000 |
|
0.8865 |
1.0868 |
0.0000 |
O4 |
-1.2969 |
-0.2809 |
0.0000 |
|
0.6254 |
-1.1703 |
0.0000 |
H5 |
1.9853 |
-0.7011 |
0.0000 |
|
-1.8196 |
1.0593 |
0.0000 |
H6 |
0.7632 |
-1.6649 |
0.8852 |
|
-1.7630 |
-0.4961 |
0.8852 |
H7 |
0.7632 |
-1.6649 |
-0.8852 |
|
-1.7630 |
-0.4961 |
-0.8852 |
H8 |
1.2587 |
1.5538 |
0.0000 |
|
0.3694 |
1.9653 |
0.0000 |
H9 |
-1.8411 |
0.5228 |
0.0000 |
|
1.5904 |
-1.0648 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5037 |
1.2742 |
1.3606 |
2.1525 |
2.1425 |
2.1425 |
1.8999 |
1.8824 |
C2 |
1.5037 |
| 2.5152 |
2.3659 |
1.0948 |
1.0988 |
1.0988 |
2.6124 |
3.1936 |
N3 |
1.2742 |
2.5152 |
| 2.2722 |
2.7062 |
3.2108 |
3.2108 |
1.0194 |
2.2638 |
O4 |
1.3606 |
2.3659 |
2.2722 |
| 3.3089 |
2.6349 |
2.6349 |
3.1460 |
0.9707 |
H5 |
2.1525 |
1.0948 |
2.7062 |
3.3089 |
| 1.7906 |
1.7906 |
2.3691 |
4.0174 |
H6 |
2.1425 |
1.0988 |
3.2108 |
2.6349 |
1.7906 |
| 1.7705 |
3.3748 |
3.5146 |
H7 |
2.1425 |
1.0988 |
3.2108 |
2.6349 |
1.7906 |
1.7705 |
| 3.3748 |
3.5146 |
H8 |
1.8999 |
2.6124 |
1.0194 |
3.1460 |
2.3691 |
3.3748 |
3.3748 |
| 3.2668 |
H9 |
1.8824 |
3.1936 |
2.2638 |
0.9707 |
4.0174 |
3.5146 |
3.5146 |
3.2668 |
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Maximum atom distance is 4.0174Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
N3 |
129.588 |
|
C2 |
C1 |
O4 |
111.284 |
N3 |
C1 |
O4 |
119.128 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
110.885 |
|
C1 |
C2 |
H6 |
109.846 |
C1 |
C2 |
H7 |
109.846 |
|
C1 |
N3 |
H8 |
111.377 |
C1 |
O4 |
H9 |
106.492 |
|
H5 |
C2 |
H6 |
109.426 |
H5 |
C2 |
H7 |
109.426 |
|
H6 |
C2 |
H7 |
107.339 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.