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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=
HSEh1PBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1308 |
0.0000 |
|
0.1033 |
0.0802 |
0.0000 |
| C2 |
0.9132 |
-1.0559 |
0.0000 |
|
-1.3941 |
0.0734 |
0.0000 |
| N3 |
0.2833 |
1.3690 |
0.0000 |
|
0.9073 |
1.0636 |
0.0000 |
| O4 |
-1.2941 |
-0.2505 |
0.0000 |
|
0.5961 |
-1.1756 |
0.0000 |
| H5 |
1.9665 |
-0.7505 |
0.0000 |
|
-1.7991 |
1.0925 |
0.0000 |
| H6 |
0.7135 |
-1.6792 |
0.8846 |
|
-1.7638 |
-0.4667 |
0.8846 |
| H7 |
0.7135 |
-1.6792 |
-0.8846 |
|
-1.7638 |
-0.4667 |
-0.8846 |
| H8 |
1.2966 |
1.5016 |
0.0000 |
|
0.3904 |
1.9452 |
0.0000 |
| H9 |
-1.8001 |
0.5789 |
0.0000 |
|
1.5615 |
-1.0664 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4973 |
1.2703 |
1.3491 |
2.1549 |
2.1372 |
2.1372 |
1.8869 |
1.8551 |
| C2 |
1.4973 |
| 2.5054 |
2.3496 |
1.0966 |
1.1004 |
1.1004 |
2.5861 |
3.1678 |
| N3 |
1.2703 |
2.5054 |
| 2.2608 |
2.7065 |
3.2030 |
3.2030 |
1.0219 |
2.2282 |
| O4 |
1.3491 |
2.3496 |
2.2608 |
| 3.2986 |
2.6180 |
2.6180 |
3.1276 |
0.9716 |
| H5 |
2.1549 |
1.0966 |
2.7065 |
3.2986 |
| 1.7930 |
1.7930 |
2.3496 |
3.9943 |
| H6 |
2.1372 |
1.1004 |
3.2030 |
2.6180 |
1.7930 |
| 1.7692 |
3.3527 |
3.4929 |
| H7 |
2.1372 |
1.1004 |
3.2030 |
2.6180 |
1.7930 |
1.7692 |
| 3.3527 |
3.4929 |
| H8 |
1.8869 |
2.5861 |
1.0219 |
3.1276 |
2.3496 |
3.3527 |
3.3527 |
| 3.2313 |
| H9 |
1.8551 |
3.1678 |
2.2282 |
0.9716 |
3.9943 |
3.4929 |
3.4929 |
3.2313 |
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Maximum atom distance is 3.9943Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.530 |
|
C2 |
C1 |
O4 |
111.165 |
|
N3 |
C1 |
O4 |
119.304 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.413 |
|
C1 |
C2 |
H6 |
109.769 |
|
C1 |
C2 |
H7 |
109.769 |
|
C1 |
N3 |
H8 |
110.343 |
|
C1 |
O4 |
H9 |
104.971 |
|
H5 |
C2 |
H6 |
109.393 |
|
H5 |
C2 |
H7 |
109.393 |
|
H6 |
C2 |
H7 |
107.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.