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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=
CISD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1334 |
0.0000 |
|
-0.0929 |
0.0957 |
0.0000 |
| C2 |
1.0435 |
-0.9529 |
0.0000 |
|
1.4125 |
0.0435 |
0.0000 |
| N3 |
0.1293 |
1.4048 |
0.0000 |
|
-0.8860 |
1.0978 |
0.0000 |
| O4 |
-1.2758 |
-0.4090 |
0.0000 |
|
-0.6302 |
-1.1822 |
0.0000 |
| H5 |
2.0480 |
-0.5236 |
0.0000 |
|
1.8340 |
1.0513 |
0.0000 |
| H6 |
0.9194 |
-1.5849 |
0.8839 |
|
1.7638 |
-0.4964 |
0.8839 |
| H7 |
0.9194 |
-1.5849 |
-0.8839 |
|
1.7638 |
-0.4964 |
-0.8839 |
| H8 |
1.0890 |
1.7432 |
0.0000 |
|
-0.4333 |
2.0092 |
0.0000 |
| H9 |
-1.9359 |
0.3055 |
0.0000 |
|
-1.6016 |
-1.1296 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5063 |
1.2779 |
1.3863 |
2.1508 |
2.1400 |
2.1400 |
1.9435 |
1.9435 |
| C2 |
1.5063 |
| 2.5287 |
2.3822 |
1.0924 |
1.0937 |
1.0937 |
2.6964 |
3.2343 |
| N3 |
1.2779 |
2.5287 |
| 2.2944 |
2.7204 |
3.2162 |
3.2162 |
1.0176 |
2.3395 |
| O4 |
1.3863 |
2.3822 |
2.2944 |
| 3.3258 |
2.6425 |
2.6425 |
3.1975 |
0.9728 |
| H5 |
2.1508 |
1.0924 |
2.7204 |
3.3258 |
| 1.7837 |
1.7837 |
2.4613 |
4.0693 |
| H6 |
2.1400 |
1.0937 |
3.2162 |
2.6425 |
1.7837 |
| 1.7679 |
3.4477 |
3.5367 |
| H7 |
2.1400 |
1.0937 |
3.2162 |
2.6425 |
1.7837 |
1.7679 |
| 3.4477 |
3.5367 |
| H8 |
1.9435 |
2.6964 |
1.0176 |
3.1975 |
2.4613 |
3.4477 |
3.4477 |
| 3.3491 |
| H9 |
1.9435 |
3.2343 |
2.3395 |
0.9728 |
4.0693 |
3.5367 |
3.5367 |
3.3491 |
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Maximum atom distance is 4.0693Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
130.344 |
|
C2 |
C1 |
O4 |
110.816 |
|
N3 |
C1 |
O4 |
118.840 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.710 |
|
C1 |
C2 |
H6 |
109.763 |
|
C1 |
C2 |
H7 |
109.763 |
|
C1 |
N3 |
H8 |
115.227 |
|
C1 |
O4 |
H9 |
109.699 |
|
H5 |
C2 |
H6 |
109.357 |
|
H5 |
C2 |
H7 |
109.357 |
|
H6 |
C2 |
H7 |
107.838 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.