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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=
B2PLYP=FULLultrafine/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 |
0.1331 |
0.0000 |
|
0.1055 |
0.0810 |
0.0000 |
C2 |
0.9128 |
-1.0580 |
0.0000 |
|
-1.3950 |
0.0797 |
0.0000 |
N3 |
0.2868 |
1.3698 |
0.0000 |
|
0.9119 |
1.0617 |
0.0000 |
O4 |
-1.2949 |
-0.2519 |
0.0000 |
|
0.5887 |
-1.1805 |
0.0000 |
H5 |
1.9568 |
-0.7520 |
0.0000 |
|
-1.7881 |
1.0942 |
0.0000 |
H6 |
0.7170 |
-1.6744 |
0.8789 |
|
-1.7647 |
-0.4509 |
0.8789 |
H7 |
0.7170 |
-1.6744 |
-0.8789 |
|
-1.7647 |
-0.4509 |
-0.8789 |
H8 |
1.2922 |
1.5092 |
0.0000 |
|
0.4102 |
1.9440 |
0.0000 |
H9 |
-1.8079 |
0.5676 |
0.0000 |
|
1.5512 |
-1.0884 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5006 |
1.2696 |
1.3509 |
2.1477 |
2.1338 |
2.1338 |
1.8878 |
1.8594 |
C2 |
1.5006 |
| 2.5072 |
2.3502 |
1.0880 |
1.0912 |
1.0912 |
2.5951 |
3.1693 |
N3 |
1.2696 |
2.5072 |
| 2.2653 |
2.7002 |
3.1976 |
3.1976 |
1.0150 |
2.2431 |
O4 |
1.3509 |
2.3502 |
2.2653 |
| 3.2900 |
2.6160 |
2.6160 |
3.1297 |
0.9669 |
H5 |
2.1477 |
1.0880 |
2.7002 |
3.2900 |
| 1.7778 |
1.7778 |
2.3569 |
3.9894 |
H6 |
2.1338 |
1.0912 |
3.1976 |
2.6160 |
1.7778 |
| 1.7578 |
3.3524 |
3.4891 |
H7 |
2.1338 |
1.0912 |
3.1976 |
2.6160 |
1.7778 |
1.7578 |
| 3.3524 |
3.4891 |
H8 |
1.8878 |
2.5951 |
1.0150 |
3.1297 |
2.3569 |
3.3524 |
3.3524 |
| 3.2400 |
H9 |
1.8594 |
3.1693 |
2.2431 |
0.9669 |
3.9894 |
3.4891 |
3.4891 |
3.2400 |
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Maximum atom distance is 3.9894Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
N3 |
129.479 |
|
C2 |
C1 |
O4 |
110.909 |
N3 |
C1 |
O4 |
119.613 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
111.132 |
|
C1 |
C2 |
H6 |
109.830 |
C1 |
C2 |
H7 |
109.830 |
|
C1 |
N3 |
H8 |
110.949 |
C1 |
O4 |
H9 |
105.491 |
|
H5 |
C2 |
H6 |
109.332 |
H5 |
C2 |
H7 |
109.332 |
|
H6 |
C2 |
H7 |
107.303 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.