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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=
B3LYPultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1331 |
0.0000 |
|
0.1021 |
-0.0854 |
0.0000 |
| C2 |
0.9334 |
-1.0496 |
0.0000 |
|
-0.2062 |
1.3893 |
0.0000 |
| N3 |
0.2641 |
1.3780 |
0.0000 |
|
1.2264 |
-0.6816 |
0.0000 |
| O4 |
-1.2962 |
-0.2704 |
0.0000 |
|
-1.0390 |
-0.8208 |
0.0000 |
| H5 |
1.9773 |
-0.7282 |
0.0000 |
|
0.7100 |
1.9839 |
0.0000 |
| H6 |
0.7487 |
-1.6724 |
0.8820 |
|
-0.8025 |
1.6473 |
0.8820 |
| H7 |
0.7487 |
-1.6724 |
-0.8820 |
|
-0.8025 |
1.6473 |
-0.8820 |
| H8 |
1.2713 |
1.5395 |
0.0000 |
|
1.9965 |
-0.0126 |
0.0000 |
| H9 |
-1.8251 |
0.5494 |
0.0000 |
|
-0.7496 |
-1.7524 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5066 |
1.2726 |
1.3576 |
2.1567 |
2.1444 |
2.1444 |
1.8958 |
1.8720 |
| C2 |
1.5066 |
| 2.5181 |
2.3618 |
1.0922 |
1.0954 |
1.0954 |
2.6110 |
3.1884 |
| N3 |
1.2726 |
2.5181 |
| 2.2697 |
2.7150 |
3.2121 |
3.2121 |
1.0201 |
2.2475 |
| O4 |
1.3576 |
2.3618 |
2.2697 |
| 3.3053 |
2.6316 |
2.6316 |
3.1413 |
0.9756 |
| H5 |
2.1567 |
1.0922 |
2.7150 |
3.3053 |
| 1.7829 |
1.7829 |
2.3750 |
4.0113 |
| H6 |
2.1444 |
1.0954 |
3.2121 |
2.6316 |
1.7829 |
| 1.7639 |
3.3716 |
3.5127 |
| H7 |
2.1444 |
1.0954 |
3.2121 |
2.6316 |
1.7829 |
1.7639 |
| 3.3716 |
3.5127 |
| H8 |
1.8958 |
2.6110 |
1.0201 |
3.1413 |
2.3750 |
3.3716 |
3.3716 |
| 3.2509 |
| H9 |
1.8720 |
3.1884 |
2.2475 |
0.9756 |
4.0113 |
3.5127 |
3.5127 |
3.2509 |
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Maximum atom distance is 4.0113Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.743 |
|
C2 |
C1 |
O4 |
110.990 |
|
N3 |
C1 |
O4 |
119.268 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.172 |
|
C1 |
C2 |
H6 |
109.992 |
|
C1 |
C2 |
H7 |
109.992 |
|
C1 |
N3 |
H8 |
111.084 |
|
C1 |
O4 |
H9 |
105.541 |
|
H5 |
C2 |
H6 |
109.175 |
|
H5 |
C2 |
H7 |
109.175 |
|
H6 |
C2 |
H7 |
107.245 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.