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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=
MP2/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1312 |
0.0000 |
|
0.1031 |
-0.0812 |
0.0000 |
| C2 |
0.9403 |
-1.0348 |
0.0000 |
|
-0.2318 |
1.3788 |
0.0000 |
| N3 |
0.2523 |
1.3788 |
0.0000 |
|
1.2396 |
-0.6544 |
0.0000 |
| O4 |
-1.2921 |
-0.2856 |
0.0000 |
|
-1.0235 |
-0.8388 |
0.0000 |
| H5 |
1.9732 |
-0.6962 |
0.0000 |
|
0.6731 |
1.9812 |
0.0000 |
| H6 |
0.7611 |
-1.6501 |
0.8807 |
|
-0.8261 |
1.6186 |
0.8807 |
| H7 |
0.7611 |
-1.6501 |
-0.8807 |
|
-0.8261 |
1.6186 |
-0.8807 |
| H8 |
1.2575 |
1.5256 |
0.0000 |
|
1.9765 |
0.0448 |
0.0000 |
| H9 |
-1.8237 |
0.5254 |
0.0000 |
|
-0.7149 |
-1.7581 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4979 |
1.2728 |
1.3577 |
2.1397 |
2.1280 |
2.1280 |
1.8776 |
1.8658 |
| C2 |
1.4979 |
| 2.5097 |
2.3547 |
1.0870 |
1.0892 |
1.0892 |
2.5799 |
3.1739 |
| N3 |
1.2728 |
2.5097 |
| 2.2706 |
2.6958 |
3.1952 |
3.1952 |
1.0158 |
2.2446 |
| O4 |
1.3577 |
2.3547 |
2.2706 |
| 3.2910 |
2.6179 |
2.6179 |
3.1274 |
0.9697 |
| H5 |
2.1397 |
1.0870 |
2.6958 |
3.2910 |
| 1.7762 |
1.7762 |
2.3342 |
3.9886 |
| H6 |
2.1280 |
1.0892 |
3.1952 |
2.6179 |
1.7762 |
| 1.7615 |
3.3327 |
3.4914 |
| H7 |
2.1280 |
1.0892 |
3.1952 |
2.6179 |
1.7762 |
1.7615 |
| 3.3327 |
3.4914 |
| H8 |
1.8776 |
2.5799 |
1.0158 |
3.1274 |
2.3342 |
3.3327 |
3.3327 |
| 3.2395 |
| H9 |
1.8658 |
3.1739 |
2.2446 |
0.9697 |
3.9886 |
3.4914 |
3.4914 |
3.2395 |
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Maximum atom distance is 3.9886Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.685 |
|
C2 |
C1 |
O4 |
111.001 |
|
N3 |
C1 |
O4 |
119.314 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.732 |
|
C1 |
C2 |
H6 |
109.666 |
|
C1 |
C2 |
H7 |
109.666 |
|
C1 |
N3 |
H8 |
109.739 |
|
C1 |
O4 |
H9 |
105.364 |
|
H5 |
C2 |
H6 |
109.405 |
|
H5 |
C2 |
H7 |
109.405 |
|
H6 |
C2 |
H7 |
107.915 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.