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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=
CCSD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1349 |
0.0000 |
|
0.1074 |
0.0817 |
0.0000 |
| C2 |
0.9048 |
-1.0653 |
0.0000 |
|
-1.3957 |
0.0746 |
0.0000 |
| N3 |
0.2985 |
1.3674 |
0.0000 |
|
0.9071 |
1.0658 |
0.0000 |
| O4 |
-1.2969 |
-0.2416 |
0.0000 |
|
0.5934 |
-1.1782 |
0.0000 |
| H5 |
1.9525 |
-0.7678 |
0.0000 |
|
-1.7936 |
1.0884 |
0.0000 |
| H6 |
0.7011 |
-1.6779 |
0.8806 |
|
-1.7598 |
-0.4586 |
0.8806 |
| H7 |
0.7011 |
-1.6779 |
-0.8806 |
|
-1.7598 |
-0.4586 |
-0.8806 |
| H8 |
1.3061 |
1.4892 |
0.0000 |
|
0.3937 |
1.9413 |
0.0000 |
| H9 |
-1.8042 |
0.5779 |
0.0000 |
|
1.5527 |
-1.0854 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5031 |
1.2681 |
1.3504 |
2.1511 |
2.1339 |
2.1339 |
1.8815 |
1.8578 |
| C2 |
1.5031 |
| 2.5071 |
2.3507 |
1.0891 |
1.0919 |
1.0919 |
2.5858 |
3.1684 |
| N3 |
1.2681 |
2.5071 |
| 2.2658 |
2.7008 |
3.1955 |
3.1955 |
1.0149 |
2.2460 |
| O4 |
1.3504 |
2.3507 |
2.2658 |
| 3.2917 |
2.6136 |
2.6136 |
3.1259 |
0.9638 |
| H5 |
2.1511 |
1.0891 |
2.7008 |
3.2917 |
| 1.7803 |
1.7803 |
2.3477 |
3.9904 |
| H6 |
2.1339 |
1.0919 |
3.1955 |
2.6136 |
1.7803 |
| 1.7612 |
3.3425 |
3.4844 |
| H7 |
2.1339 |
1.0919 |
3.1955 |
2.6136 |
1.7803 |
1.7612 |
| 3.3425 |
3.4844 |
| H8 |
1.8815 |
2.5858 |
1.0149 |
3.1259 |
2.3477 |
3.3425 |
3.3425 |
| 3.2410 |
| H9 |
1.8578 |
3.1684 |
2.2460 |
0.9638 |
3.9904 |
3.4844 |
3.4844 |
3.2410 |
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Maximum atom distance is 3.9904Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.374 |
|
C2 |
C1 |
O4 |
110.821 |
|
N3 |
C1 |
O4 |
119.805 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.158 |
|
C1 |
C2 |
H6 |
109.618 |
|
C1 |
C2 |
H7 |
109.618 |
|
C1 |
N3 |
H8 |
110.511 |
|
C1 |
O4 |
H9 |
105.570 |
|
H5 |
C2 |
H6 |
109.432 |
|
H5 |
C2 |
H7 |
109.432 |
|
H6 |
C2 |
H7 |
107.508 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.