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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=
MP2=FULL/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1316 |
0.0000 |
|
0.0945 |
-0.0916 |
0.0000 |
| C2 |
1.0815 |
-0.9225 |
0.0000 |
|
0.0900 |
1.4186 |
0.0000 |
| N3 |
0.0761 |
1.4246 |
0.0000 |
|
1.0761 |
-0.9367 |
0.0000 |
| O4 |
-1.2685 |
-0.4619 |
0.0000 |
|
-1.2144 |
-0.5896 |
0.0000 |
| H5 |
2.0724 |
-0.4536 |
0.0000 |
|
1.1163 |
1.8040 |
0.0000 |
| H6 |
0.9814 |
-1.5599 |
0.8873 |
|
-0.4374 |
1.7903 |
0.8873 |
| H7 |
0.9814 |
-1.5599 |
-0.8873 |
|
-0.4374 |
1.7903 |
-0.8873 |
| H8 |
1.0363 |
1.7876 |
0.0000 |
|
2.0049 |
-0.4997 |
0.0000 |
| H9 |
-1.9446 |
0.2544 |
0.0000 |
|
-1.1705 |
-1.5735 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5102 |
1.2953 |
1.4005 |
2.1534 |
2.1475 |
2.1475 |
1.9535 |
1.9484 |
| C2 |
1.5102 |
| 2.5534 |
2.3947 |
1.0962 |
1.0971 |
1.0971 |
2.7105 |
3.2468 |
| N3 |
1.2953 |
2.5534 |
| 2.3166 |
2.7410 |
3.2426 |
3.2426 |
1.0265 |
2.3350 |
| O4 |
1.4005 |
2.3947 |
2.3166 |
| 3.3409 |
2.6562 |
2.6562 |
3.2206 |
0.9849 |
| H5 |
2.1534 |
1.0962 |
2.7410 |
3.3409 |
| 1.7892 |
1.7892 |
2.4692 |
4.0788 |
| H6 |
2.1475 |
1.0971 |
3.2426 |
2.6562 |
1.7892 |
| 1.7746 |
3.4636 |
3.5553 |
| H7 |
2.1475 |
1.0971 |
3.2426 |
2.6562 |
1.7892 |
1.7746 |
| 3.4636 |
3.5553 |
| H8 |
1.9535 |
2.7105 |
1.0265 |
3.2206 |
2.4692 |
3.4636 |
3.4636 |
| 3.3520 |
| H9 |
1.9484 |
3.2468 |
2.3350 |
0.9849 |
4.0788 |
3.5553 |
3.5553 |
3.3520 |
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Maximum atom distance is 4.0788Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
130.900 |
|
C2 |
C1 |
O4 |
110.662 |
|
N3 |
C1 |
O4 |
118.438 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.410 |
|
C1 |
C2 |
H6 |
109.891 |
|
C1 |
C2 |
H7 |
109.891 |
|
C1 |
N3 |
H8 |
114.075 |
|
C1 |
O4 |
H9 |
108.274 |
|
H5 |
C2 |
H6 |
109.325 |
|
H5 |
C2 |
H7 |
109.325 |
|
H6 |
C2 |
H7 |
107.955 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.