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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=
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1338 |
0.0000 |
|
0.1000 |
-0.0890 |
0.0000 |
| C2 |
0.9243 |
-1.0459 |
0.0000 |
|
-0.1664 |
1.3858 |
0.0000 |
| N3 |
0.2705 |
1.3671 |
0.0000 |
|
1.2009 |
-0.7072 |
0.0000 |
| O4 |
-1.2895 |
-0.2645 |
0.0000 |
|
-1.0551 |
-0.7870 |
0.0000 |
| H5 |
1.9633 |
-0.7287 |
0.0000 |
|
0.7615 |
1.9508 |
0.0000 |
| H6 |
0.7328 |
-1.6593 |
0.8787 |
|
-0.7518 |
1.6508 |
0.8787 |
| H7 |
0.7328 |
-1.6593 |
-0.8787 |
|
-0.7518 |
1.6508 |
-0.8787 |
| H8 |
1.2704 |
1.5241 |
0.0000 |
|
1.9830 |
-0.0648 |
0.0000 |
| H9 |
-1.8229 |
0.5416 |
0.0000 |
|
-0.8079 |
-1.7215 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4986 |
1.2626 |
1.3496 |
2.1445 |
2.1271 |
2.1271 |
1.8832 |
1.8680 |
| C2 |
1.4986 |
| 2.5000 |
2.3476 |
1.0864 |
1.0886 |
1.0886 |
2.5931 |
3.1728 |
| N3 |
1.2626 |
2.5000 |
| 2.2574 |
2.6941 |
3.1852 |
3.1852 |
1.0121 |
2.2503 |
| O4 |
1.3496 |
2.3476 |
2.2574 |
| 3.2858 |
2.6091 |
2.6091 |
3.1228 |
0.9666 |
| H5 |
2.1445 |
1.0864 |
2.6941 |
3.2858 |
| 1.7755 |
1.7755 |
2.3569 |
3.9937 |
| H6 |
2.1271 |
1.0886 |
3.1852 |
2.6091 |
1.7755 |
| 1.7575 |
3.3459 |
3.4854 |
| H7 |
2.1271 |
1.0886 |
3.1852 |
2.6091 |
1.7755 |
1.7575 |
| 3.3459 |
3.4854 |
| H8 |
1.8832 |
2.5931 |
1.0121 |
3.1228 |
2.3569 |
3.3459 |
3.3459 |
| 3.2456 |
| H9 |
1.8680 |
3.1728 |
2.2503 |
0.9666 |
3.9937 |
3.4854 |
3.4854 |
3.2456 |
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Maximum atom distance is 3.9937Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.551 |
|
C2 |
C1 |
O4 |
110.909 |
|
N3 |
C1 |
O4 |
119.540 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.104 |
|
C1 |
C2 |
H6 |
109.580 |
|
C1 |
C2 |
H7 |
109.580 |
|
C1 |
N3 |
H8 |
111.290 |
|
C1 |
O4 |
H9 |
106.326 |
|
H5 |
C2 |
H6 |
109.433 |
|
H5 |
C2 |
H7 |
109.433 |
|
H6 |
C2 |
H7 |
107.642 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.