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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=
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1306 |
0.0000 |
|
0.1005 |
-0.0834 |
0.0000 |
| C2 |
0.9466 |
-1.0419 |
0.0000 |
|
-0.1975 |
1.3938 |
0.0000 |
| N3 |
0.2468 |
1.3908 |
0.0000 |
|
1.2279 |
-0.6981 |
0.0000 |
| O4 |
-1.2981 |
-0.2880 |
0.0000 |
|
-1.0505 |
-0.8152 |
0.0000 |
| H5 |
1.9999 |
-0.7094 |
0.0000 |
|
0.7310 |
1.9922 |
0.0000 |
| H6 |
0.7636 |
-1.6772 |
0.8902 |
|
-0.8033 |
1.6586 |
0.8902 |
| H7 |
0.7636 |
-1.6772 |
-0.8902 |
|
-0.8033 |
1.6586 |
-0.8902 |
| H8 |
1.2672 |
1.5506 |
0.0000 |
|
2.0025 |
-0.0148 |
0.0000 |
| H9 |
-1.8164 |
0.5497 |
0.0000 |
|
-0.7367 |
-1.7489 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5070 |
1.2841 |
1.3640 |
2.1692 |
2.1550 |
2.1550 |
1.9032 |
1.8641 |
| C2 |
1.5070 |
| 2.5314 |
2.3680 |
1.1046 |
1.1089 |
1.1089 |
2.6123 |
3.1887 |
| N3 |
1.2841 |
2.5314 |
| 2.2814 |
2.7357 |
3.2361 |
3.2361 |
1.0328 |
2.2281 |
| O4 |
1.3640 |
2.3680 |
2.2814 |
| 3.3249 |
2.6407 |
2.6407 |
3.1561 |
0.9851 |
| H5 |
2.1692 |
1.1046 |
2.7357 |
3.3249 |
| 1.8049 |
1.8049 |
2.3758 |
4.0187 |
| H6 |
2.1550 |
1.1089 |
3.2361 |
2.6407 |
1.8049 |
| 1.7804 |
3.3860 |
3.5225 |
| H7 |
2.1550 |
1.1089 |
3.2361 |
2.6407 |
1.8049 |
1.7804 |
| 3.3860 |
3.5225 |
| H8 |
1.9032 |
2.6123 |
1.0328 |
3.1561 |
2.3758 |
3.3860 |
3.3860 |
| 3.2420 |
| H9 |
1.8641 |
3.1887 |
2.2281 |
0.9851 |
4.0187 |
3.5225 |
3.5225 |
3.2420 |
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Maximum atom distance is 4.0187Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
130.005 |
|
C2 |
C1 |
O4 |
111.041 |
|
N3 |
C1 |
O4 |
118.954 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.394 |
|
C1 |
C2 |
H6 |
110.006 |
|
C1 |
C2 |
H7 |
110.006 |
|
C1 |
N3 |
H8 |
109.983 |
|
C1 |
O4 |
H9 |
103.873 |
|
H5 |
C2 |
H6 |
109.261 |
|
H5 |
C2 |
H7 |
109.261 |
|
H6 |
C2 |
H7 |
106.800 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.