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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=
B2PLYP/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1312 |
0.0000 |
|
0.1008 |
0.0839 |
0.0000 |
| C2 |
0.9257 |
-1.0467 |
0.0000 |
|
-1.3966 |
0.0424 |
0.0000 |
| N3 |
0.2740 |
1.3692 |
0.0000 |
|
0.8775 |
1.0862 |
0.0000 |
| O4 |
-1.2953 |
-0.2637 |
0.0000 |
|
0.6255 |
-1.1644 |
0.0000 |
| H5 |
1.9624 |
-0.7254 |
0.0000 |
|
-1.8126 |
1.0449 |
0.0000 |
| H6 |
0.7378 |
-1.6628 |
0.8777 |
|
-1.7501 |
-0.4961 |
0.8777 |
| H7 |
0.7378 |
-1.6628 |
-0.8777 |
|
-1.7501 |
-0.4961 |
-0.8777 |
| H8 |
1.2754 |
1.5230 |
0.0000 |
|
0.3553 |
1.9545 |
0.0000 |
| H9 |
-1.8233 |
0.5458 |
0.0000 |
|
1.5856 |
-1.0528 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4981 |
1.2680 |
1.3541 |
2.1412 |
2.1291 |
2.1291 |
1.8879 |
1.8699 |
| C2 |
1.4981 |
| 2.5023 |
2.3549 |
1.0854 |
1.0887 |
1.0887 |
2.5934 |
3.1769 |
| N3 |
1.2680 |
2.5023 |
| 2.2647 |
2.6904 |
3.1904 |
3.1904 |
1.0132 |
2.2531 |
| O4 |
1.3541 |
2.3549 |
2.2647 |
| 3.2902 |
2.6193 |
2.6193 |
3.1306 |
0.9665 |
| H5 |
2.1412 |
1.0854 |
2.6904 |
3.2902 |
| 1.7745 |
1.7745 |
2.3510 |
3.9935 |
| H6 |
2.1291 |
1.0887 |
3.1904 |
2.6193 |
1.7745 |
| 1.7554 |
3.3479 |
3.4939 |
| H7 |
2.1291 |
1.0887 |
3.1904 |
2.6193 |
1.7745 |
1.7554 |
| 3.3479 |
3.4939 |
| H8 |
1.8879 |
2.5934 |
1.0132 |
3.1306 |
2.3510 |
3.3479 |
3.3479 |
| 3.2492 |
| H9 |
1.8699 |
3.1769 |
2.2531 |
0.9665 |
3.9935 |
3.4939 |
3.4939 |
3.2492 |
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Maximum atom distance is 3.9935Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.357 |
|
C2 |
C1 |
O4 |
111.209 |
|
N3 |
C1 |
O4 |
119.434 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.947 |
|
C1 |
C2 |
H6 |
109.774 |
|
C1 |
C2 |
H7 |
109.774 |
|
C1 |
N3 |
H8 |
111.209 |
|
C1 |
O4 |
H9 |
106.160 |
|
H5 |
C2 |
H6 |
109.414 |
|
H5 |
C2 |
H7 |
109.414 |
|
H6 |
C2 |
H7 |
107.450 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.