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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=
B3PW91/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1322 |
0.0000 |
|
0.1016 |
-0.0845 |
0.0000 |
| C2 |
0.9294 |
-1.0438 |
0.0000 |
|
-0.2081 |
1.3821 |
0.0000 |
| N3 |
0.2621 |
1.3717 |
0.0000 |
|
1.2222 |
-0.6757 |
0.0000 |
| O4 |
-1.2891 |
-0.2693 |
0.0000 |
|
-1.0314 |
-0.8188 |
0.0000 |
| H5 |
1.9729 |
-0.7286 |
0.0000 |
|
0.7015 |
1.9827 |
0.0000 |
| H6 |
0.7433 |
-1.6658 |
0.8794 |
|
-0.8053 |
1.6367 |
0.8794 |
| H7 |
0.7433 |
-1.6658 |
-0.8794 |
|
-0.8053 |
1.6367 |
-0.8794 |
| H8 |
1.2630 |
1.5439 |
0.0000 |
|
1.9947 |
-0.0164 |
0.0000 |
| H9 |
-1.8211 |
0.5389 |
0.0000 |
|
-0.7503 |
-1.7447 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4989 |
1.2670 |
1.3501 |
2.1525 |
2.1350 |
2.1350 |
1.8943 |
1.8660 |
| C2 |
1.4989 |
| 2.5060 |
2.3498 |
1.0900 |
1.0931 |
1.0931 |
2.6092 |
3.1734 |
| N3 |
1.2670 |
2.5060 |
| 2.2581 |
2.7089 |
3.1986 |
3.1986 |
1.0157 |
2.2435 |
| O4 |
1.3501 |
2.3498 |
2.2581 |
| 3.2941 |
2.6180 |
2.6180 |
3.1307 |
0.9676 |
| H5 |
2.1525 |
1.0900 |
2.7089 |
3.2941 |
| 1.7786 |
1.7786 |
2.3808 |
4.0001 |
| H6 |
2.1350 |
1.0931 |
3.1986 |
2.6180 |
1.7786 |
| 1.7589 |
3.3683 |
3.4943 |
| H7 |
2.1350 |
1.0931 |
3.1986 |
2.6180 |
1.7786 |
1.7589 |
| 3.3683 |
3.4943 |
| H8 |
1.8943 |
2.6092 |
1.0157 |
3.1307 |
2.3808 |
3.3683 |
3.3683 |
| 3.2438 |
| H9 |
1.8660 |
3.1734 |
2.2435 |
0.9676 |
4.0001 |
3.4943 |
3.4943 |
3.2438 |
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Maximum atom distance is 4.0001Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.741 |
|
C2 |
C1 |
O4 |
111.022 |
|
N3 |
C1 |
O4 |
119.237 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.511 |
|
C1 |
C2 |
H6 |
109.925 |
|
C1 |
C2 |
H7 |
109.925 |
|
C1 |
N3 |
H8 |
111.702 |
|
C1 |
O4 |
H9 |
106.060 |
|
H5 |
C2 |
H6 |
109.120 |
|
H5 |
C2 |
H7 |
109.120 |
|
H6 |
C2 |
H7 |
107.132 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.