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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=
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1347 |
0.0000 |
|
0.0998 |
-0.0905 |
0.0000 |
| C2 |
0.9473 |
-1.0480 |
0.0000 |
|
-0.1398 |
1.4058 |
0.0000 |
| N3 |
0.2538 |
1.3906 |
0.0000 |
|
1.2006 |
-0.7463 |
0.0000 |
| O4 |
-1.3027 |
-0.2852 |
0.0000 |
|
-1.0864 |
-0.7733 |
0.0000 |
| H5 |
1.9932 |
-0.7159 |
0.0000 |
|
0.8088 |
1.9574 |
0.0000 |
| H6 |
0.7687 |
-1.6782 |
0.8854 |
|
-0.7267 |
1.6968 |
0.8854 |
| H7 |
0.7687 |
-1.6782 |
-0.8854 |
|
-0.7267 |
1.6968 |
-0.8854 |
| H8 |
1.2662 |
1.5618 |
0.0000 |
|
2.0075 |
-0.1114 |
0.0000 |
| H9 |
-1.8359 |
0.5369 |
0.0000 |
|
-0.8357 |
-1.7206 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5153 |
1.2813 |
1.3687 |
2.1672 |
2.1591 |
2.1591 |
1.9078 |
1.8795 |
| C2 |
1.5153 |
| 2.5353 |
2.3758 |
1.0973 |
1.1014 |
1.1014 |
2.6292 |
3.2029 |
| N3 |
1.2813 |
2.5353 |
| 2.2871 |
2.7319 |
3.2353 |
3.2353 |
1.0267 |
2.2574 |
| O4 |
1.3687 |
2.3758 |
2.2871 |
| 3.3239 |
2.6486 |
2.6486 |
3.1639 |
0.9799 |
| H5 |
2.1672 |
1.0973 |
2.7319 |
3.3239 |
| 1.7915 |
1.7915 |
2.3909 |
4.0289 |
| H6 |
2.1591 |
1.1014 |
3.2353 |
2.6486 |
1.7915 |
| 1.7708 |
3.3955 |
3.5319 |
| H7 |
2.1591 |
1.1014 |
3.2353 |
2.6486 |
1.7915 |
1.7708 |
| 3.3955 |
3.5319 |
| H8 |
1.9078 |
2.6292 |
1.0267 |
3.1639 |
2.3909 |
3.3955 |
3.3955 |
| 3.2670 |
| H9 |
1.8795 |
3.2029 |
2.2574 |
0.9799 |
4.0289 |
3.5319 |
3.5319 |
3.2670 |
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Maximum atom distance is 4.0289Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.881 |
|
C2 |
C1 |
O4 |
110.828 |
|
N3 |
C1 |
O4 |
119.291 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.081 |
|
C1 |
C2 |
H6 |
110.194 |
|
C1 |
C2 |
H7 |
110.194 |
|
C1 |
N3 |
H8 |
111.021 |
|
C1 |
O4 |
H9 |
105.104 |
|
H5 |
C2 |
H6 |
109.134 |
|
H5 |
C2 |
H7 |
109.134 |
|
H6 |
C2 |
H7 |
107.006 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.