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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/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1372 |
0.0000 |
|
0.1081 |
-0.0845 |
0.0000 |
| C2 |
1.0328 |
-0.9533 |
0.0000 |
|
-0.1154 |
1.4007 |
0.0000 |
| N3 |
0.1265 |
1.3998 |
0.0000 |
|
1.1809 |
-0.7621 |
0.0000 |
| O4 |
-1.2635 |
-0.4096 |
0.0000 |
|
-1.1007 |
-0.7435 |
0.0000 |
| H5 |
2.0432 |
-0.5402 |
0.0000 |
|
0.8322 |
1.9426 |
0.0000 |
| H6 |
0.8936 |
-1.5859 |
0.8829 |
|
-0.6996 |
1.6806 |
0.8829 |
| H7 |
0.8936 |
-1.5859 |
-0.8829 |
|
-0.6996 |
1.6806 |
-0.8829 |
| H8 |
1.0974 |
1.7345 |
0.0000 |
|
2.0424 |
-0.2031 |
0.0000 |
| H9 |
-1.9015 |
0.3528 |
0.0000 |
|
-0.8926 |
-1.7156 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5019 |
1.2688 |
1.3768 |
2.1525 |
2.1324 |
2.1324 |
1.9379 |
1.9136 |
| C2 |
1.5019 |
| 2.5216 |
2.3598 |
1.0916 |
1.0950 |
1.0950 |
2.6886 |
3.2118 |
| N3 |
1.2688 |
2.5216 |
| 2.2817 |
2.7271 |
3.2066 |
3.2066 |
1.0270 |
2.2822 |
| O4 |
1.3768 |
2.3598 |
2.2817 |
| 3.3093 |
2.6108 |
2.6108 |
3.1892 |
0.9942 |
| H5 |
2.1525 |
1.0916 |
2.7271 |
3.3093 |
| 1.7873 |
1.7873 |
2.4635 |
4.0445 |
| H6 |
2.1324 |
1.0950 |
3.2066 |
2.6108 |
1.7873 |
| 1.7657 |
3.4419 |
3.5144 |
| H7 |
2.1324 |
1.0950 |
3.2066 |
2.6108 |
1.7873 |
1.7657 |
| 3.4419 |
3.5144 |
| H8 |
1.9379 |
2.6886 |
1.0270 |
3.1892 |
2.4635 |
3.4419 |
3.4419 |
| 3.3018 |
| H9 |
1.9136 |
3.2118 |
2.2822 |
0.9942 |
4.0445 |
3.5144 |
3.5144 |
3.3018 |
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Maximum atom distance is 4.0445Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
130.838 |
|
C2 |
C1 |
O4 |
110.038 |
|
N3 |
C1 |
O4 |
119.124 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.203 |
|
C1 |
C2 |
H6 |
109.397 |
|
C1 |
C2 |
H7 |
109.397 |
|
C1 |
N3 |
H8 |
114.745 |
|
C1 |
O4 |
H9 |
106.515 |
|
H5 |
C2 |
H6 |
109.650 |
|
H5 |
C2 |
H7 |
109.650 |
|
H6 |
C2 |
H7 |
107.466 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.