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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=
TPSSh/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1305 |
0.0000 |
|
0.0986 |
-0.0855 |
0.0000 |
| C2 |
0.9427 |
-1.0370 |
0.0000 |
|
-0.1663 |
1.3915 |
0.0000 |
| N3 |
0.2523 |
1.3751 |
0.0000 |
|
1.2044 |
-0.7099 |
0.0000 |
| O4 |
-1.2936 |
-0.2812 |
0.0000 |
|
-1.0597 |
-0.7935 |
0.0000 |
| H5 |
1.9770 |
-0.6986 |
0.0000 |
|
0.7668 |
1.9515 |
0.0000 |
| H6 |
0.7637 |
-1.6580 |
0.8801 |
|
-0.7529 |
1.6630 |
0.8801 |
| H7 |
0.7637 |
-1.6580 |
-0.8801 |
|
-0.7529 |
1.6630 |
-0.8801 |
| H8 |
1.2541 |
1.5498 |
0.0000 |
|
1.9925 |
-0.0673 |
0.0000 |
| H9 |
-1.8318 |
0.5269 |
0.0000 |
|
-0.8015 |
-1.7294 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5006 |
1.2699 |
1.3575 |
2.1438 |
2.1347 |
2.1347 |
1.8940 |
1.8742 |
| C2 |
1.5006 |
| 2.5089 |
2.3606 |
1.0882 |
1.0919 |
1.0919 |
2.6054 |
3.1849 |
| N3 |
1.2699 |
2.5089 |
| 2.2656 |
2.6972 |
3.1994 |
3.1994 |
1.0169 |
2.2501 |
| O4 |
1.3575 |
2.3606 |
2.2656 |
| 3.2971 |
2.6273 |
2.6273 |
3.1374 |
0.9709 |
| H5 |
2.1438 |
1.0882 |
2.6972 |
3.2971 |
| 1.7797 |
1.7797 |
2.3617 |
4.0011 |
| H6 |
2.1347 |
1.0919 |
3.1994 |
2.6273 |
1.7797 |
| 1.7602 |
3.3623 |
3.5050 |
| H7 |
2.1347 |
1.0919 |
3.1994 |
2.6273 |
1.7797 |
1.7602 |
| 3.3623 |
3.5050 |
| H8 |
1.8940 |
2.6054 |
1.0169 |
3.1374 |
2.3617 |
3.3623 |
3.3623 |
| 3.2510 |
| H9 |
1.8742 |
3.1849 |
2.2501 |
0.9709 |
4.0011 |
3.5050 |
3.5050 |
3.2510 |
|
Maximum atom distance is 4.0011Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.621 |
|
C2 |
C1 |
O4 |
111.266 |
|
N3 |
C1 |
O4 |
119.113 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.803 |
|
C1 |
C2 |
H6 |
109.849 |
|
C1 |
C2 |
H7 |
109.849 |
|
C1 |
N3 |
H8 |
111.353 |
|
C1 |
O4 |
H9 |
106.013 |
|
H5 |
C2 |
H6 |
109.431 |
|
H5 |
C2 |
H7 |
109.431 |
|
H6 |
C2 |
H7 |
107.409 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.