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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=
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1328 |
0.0000 |
|
0.1027 |
0.0843 |
0.0000 |
| C2 |
0.9550 |
-1.0299 |
0.0000 |
|
-1.4020 |
0.0847 |
0.0000 |
| N3 |
0.2352 |
1.3866 |
0.0000 |
|
0.9226 |
1.0616 |
0.0000 |
| O4 |
-1.2911 |
-0.3012 |
0.0000 |
|
0.5863 |
-1.1890 |
0.0000 |
| H5 |
1.9928 |
-0.6842 |
0.0000 |
|
-1.7932 |
1.1062 |
0.0000 |
| H6 |
0.7784 |
-1.6519 |
0.8849 |
|
-1.7706 |
-0.4464 |
0.8849 |
| H7 |
0.7784 |
-1.6519 |
-0.8849 |
|
-1.7706 |
-0.4464 |
-0.8849 |
| H8 |
1.2413 |
1.5653 |
0.0000 |
|
0.4224 |
1.9526 |
0.0000 |
| H9 |
-1.8386 |
0.5083 |
0.0000 |
|
1.5594 |
-1.0986 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5046 |
1.2757 |
1.3621 |
2.1537 |
2.1387 |
2.1387 |
1.8955 |
1.8765 |
| C2 |
1.5046 |
| 2.5215 |
2.3613 |
1.0939 |
1.0959 |
1.0959 |
2.6110 |
3.1890 |
| N3 |
1.2757 |
2.5215 |
| 2.2756 |
2.7161 |
3.2110 |
3.2110 |
1.0218 |
2.2521 |
| O4 |
1.3621 |
2.3613 |
2.2756 |
| 3.3061 |
2.6248 |
2.6248 |
3.1459 |
0.9772 |
| H5 |
2.1537 |
1.0939 |
2.7161 |
3.3061 |
| 1.7872 |
1.7872 |
2.3717 |
4.0126 |
| H6 |
2.1387 |
1.0959 |
3.2110 |
2.6248 |
1.7872 |
| 1.7698 |
3.3686 |
3.5068 |
| H7 |
2.1387 |
1.0959 |
3.2110 |
2.6248 |
1.7872 |
1.7698 |
| 3.3686 |
3.5068 |
| H8 |
1.8955 |
2.6110 |
1.0218 |
3.1459 |
2.3717 |
3.3686 |
3.3686 |
| 3.2562 |
| H9 |
1.8765 |
3.1890 |
2.2521 |
0.9772 |
4.0126 |
3.5068 |
3.5068 |
3.2562 |
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Maximum atom distance is 4.0126Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.978 |
|
C2 |
C1 |
O4 |
110.816 |
|
N3 |
C1 |
O4 |
119.206 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.972 |
|
C1 |
C2 |
H6 |
109.649 |
|
C1 |
C2 |
H7 |
109.649 |
|
C1 |
N3 |
H8 |
110.697 |
|
C1 |
O4 |
H9 |
105.493 |
|
H5 |
C2 |
H6 |
109.407 |
|
H5 |
C2 |
H7 |
109.407 |
|
H6 |
C2 |
H7 |
107.693 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.