|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3C(OH)=NH (Ethaninidic acid)
1A' CS
1910171554
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) INChIKey=
CBS-Q
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1374 |
0.0000 |
|
0.1077 |
-0.0854 |
0.0000 |
| C2 |
0.8806 |
-1.0812 |
0.0000 |
|
-0.3002 |
1.3617 |
0.0000 |
| N3 |
0.3249 |
1.3455 |
0.0000 |
|
1.2562 |
-0.5812 |
0.0000 |
| O4 |
-1.2911 |
-0.2043 |
0.0000 |
|
-0.9621 |
-0.8849 |
0.0000 |
| H5 |
1.9303 |
-0.8092 |
0.0000 |
|
0.5650 |
2.0154 |
0.0000 |
| H6 |
0.6644 |
-1.6855 |
0.8769 |
|
-0.9081 |
1.5677 |
0.8769 |
| H7 |
0.6644 |
-1.6855 |
-0.8769 |
|
-0.9081 |
1.5677 |
-0.8769 |
| H8 |
1.3172 |
1.4683 |
0.0000 |
|
1.9689 |
0.1201 |
0.0000 |
| H9 |
-1.8054 |
0.5904 |
0.0000 |
|
-0.6589 |
-1.7816 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5035 |
1.2510 |
1.3356 |
2.1500 |
2.1292 |
2.1292 |
1.8725 |
1.8614 |
| C2 |
1.5035 |
| 2.4895 |
2.3420 |
1.0844 |
1.0867 |
1.0867 |
2.5866 |
3.1637 |
| N3 |
1.2510 |
2.4895 |
| 2.2391 |
2.6870 |
3.1735 |
3.1735 |
0.9999 |
2.2602 |
| O4 |
1.3356 |
2.3420 |
2.2391 |
| 3.2778 |
2.6052 |
2.6052 |
3.0985 |
0.9466 |
| H5 |
2.1500 |
1.0844 |
2.6870 |
3.2778 |
| 1.7719 |
1.7719 |
2.3586 |
3.9894 |
| H6 |
2.1292 |
1.0867 |
3.1735 |
2.6052 |
1.7719 |
| 1.7537 |
3.3379 |
3.4711 |
| H7 |
2.1292 |
1.0867 |
3.1735 |
2.6052 |
1.7719 |
1.7537 |
| 3.3379 |
3.4711 |
| H8 |
1.8725 |
2.5866 |
0.9999 |
3.0985 |
2.3586 |
3.3379 |
3.3379 |
| 3.2437 |
| H9 |
1.8614 |
3.1637 |
2.2602 |
0.9466 |
3.9894 |
3.4711 |
3.4711 |
3.2437 |
|
Maximum atom distance is 3.9894Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.093 |
|
C2 |
C1 |
O4 |
111.028 |
|
N3 |
C1 |
O4 |
119.879 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.328 |
|
C1 |
C2 |
H6 |
109.526 |
|
C1 |
C2 |
H7 |
109.526 |
|
C1 |
N3 |
H8 |
112.108 |
|
C1 |
O4 |
H9 |
108.088 |
|
H5 |
C2 |
H6 |
109.394 |
|
H5 |
C2 |
H7 |
109.394 |
|
H6 |
C2 |
H7 |
107.593 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.