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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=
HF/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1335 |
0.0000 |
|
0.0953 |
0.0935 |
0.0000 |
| C2 |
0.9970 |
-0.9792 |
0.0000 |
|
-1.3972 |
0.0262 |
0.0000 |
| N3 |
0.1825 |
1.3784 |
0.0000 |
|
0.8563 |
1.0955 |
0.0000 |
| O4 |
-1.2718 |
-0.3516 |
0.0000 |
|
0.6396 |
-1.1542 |
0.0000 |
| H5 |
2.0085 |
-0.6000 |
0.0000 |
|
-1.8347 |
1.0138 |
0.0000 |
| H6 |
0.8484 |
-1.6018 |
0.8728 |
|
-1.7376 |
-0.5159 |
0.8728 |
| H7 |
0.8484 |
-1.6018 |
-0.8728 |
|
-1.7376 |
-0.5159 |
-0.8728 |
| H8 |
1.1321 |
1.6952 |
0.0000 |
|
0.4175 |
1.9952 |
0.0000 |
| H9 |
-1.9222 |
0.3461 |
0.0000 |
|
1.5930 |
-1.1300 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4940 |
1.2582 |
1.3612 |
2.1382 |
2.1196 |
2.1196 |
1.9289 |
1.9339 |
| C2 |
1.4940 |
| 2.4943 |
2.3541 |
1.0802 |
1.0824 |
1.0824 |
2.6777 |
3.2059 |
| N3 |
1.2582 |
2.4943 |
| 2.2601 |
2.6923 |
3.1759 |
3.1759 |
1.0011 |
2.3442 |
| O4 |
1.3612 |
2.3541 |
2.2601 |
| 3.2897 |
2.6115 |
2.6115 |
3.1573 |
0.9538 |
| H5 |
2.1382 |
1.0802 |
2.6923 |
3.2897 |
| 1.7639 |
1.7639 |
2.4568 |
4.0430 |
| H6 |
2.1196 |
1.0824 |
3.1759 |
2.6115 |
1.7639 |
| 1.7457 |
3.4223 |
3.4974 |
| H7 |
2.1196 |
1.0824 |
3.1759 |
2.6115 |
1.7639 |
1.7457 |
| 3.4223 |
3.4974 |
| H8 |
1.9289 |
2.6777 |
1.0011 |
3.1573 |
2.4568 |
3.4223 |
3.4223 |
| 3.3390 |
| H9 |
1.9339 |
3.2059 |
2.3442 |
0.9538 |
4.0430 |
3.4974 |
3.4974 |
3.3390 |
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Maximum atom distance is 4.0430Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.798 |
|
C2 |
C1 |
O4 |
110.985 |
|
N3 |
C1 |
O4 |
119.217 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.313 |
|
C1 |
C2 |
H6 |
109.679 |
|
C1 |
C2 |
H7 |
109.679 |
|
C1 |
N3 |
H8 |
116.788 |
|
C1 |
O4 |
H9 |
112.115 |
|
H5 |
C2 |
H6 |
109.298 |
|
H5 |
C2 |
H7 |
109.298 |
|
H6 |
C2 |
H7 |
107.491 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.