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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=
B3LYP/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1350 |
0.0000 |
|
0.0936 |
-0.0974 |
0.0000 |
| C2 |
0.9574 |
-1.0441 |
0.0000 |
|
-1.4138 |
0.0895 |
0.0000 |
| N3 |
0.2446 |
1.3915 |
0.0000 |
|
0.7877 |
-1.1728 |
0.0000 |
| O4 |
-1.3028 |
-0.2911 |
0.0000 |
|
0.7377 |
1.1126 |
0.0000 |
| H5 |
1.9972 |
-0.7047 |
0.0000 |
|
-1.9284 |
-0.8757 |
0.0000 |
| H6 |
0.7791 |
-1.6679 |
0.8842 |
|
-1.7174 |
0.6628 |
0.8842 |
| H7 |
0.7791 |
-1.6679 |
-0.8842 |
|
-1.7174 |
0.6628 |
-0.8842 |
| H8 |
1.2527 |
1.5622 |
0.0000 |
|
0.1791 |
-1.9944 |
0.0000 |
| H9 |
-1.8427 |
0.5217 |
0.0000 |
|
1.6901 |
0.9005 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5189 |
1.2800 |
1.3707 |
2.1665 |
2.1539 |
2.1539 |
1.8990 |
1.8828 |
| C2 |
1.5189 |
| 2.5378 |
2.3824 |
1.0938 |
1.0966 |
1.0966 |
2.6230 |
3.2081 |
| N3 |
1.2800 |
2.5378 |
| 2.2860 |
2.7323 |
3.2291 |
3.2291 |
1.0224 |
2.2613 |
| O4 |
1.3707 |
2.3824 |
2.2860 |
| 3.3258 |
2.6480 |
2.6480 |
3.1568 |
0.9758 |
| H5 |
2.1665 |
1.0938 |
2.7323 |
3.3258 |
| 1.7869 |
1.7869 |
2.3860 |
4.0309 |
| H6 |
2.1539 |
1.0966 |
3.2291 |
2.6480 |
1.7869 |
| 1.7684 |
3.3822 |
3.5284 |
| H7 |
2.1539 |
1.0966 |
3.2291 |
2.6480 |
1.7869 |
1.7684 |
| 3.3822 |
3.5284 |
| H8 |
1.8990 |
2.6230 |
1.0224 |
3.1568 |
2.3860 |
3.3822 |
3.3822 |
| 3.2656 |
| H9 |
1.8828 |
3.2081 |
2.2613 |
0.9758 |
4.0309 |
3.5284 |
3.5284 |
3.2656 |
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Maximum atom distance is 4.0309Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.907 |
|
C2 |
C1 |
O4 |
110.962 |
|
N3 |
C1 |
O4 |
119.131 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.996 |
|
C1 |
C2 |
H6 |
109.820 |
|
C1 |
C2 |
H7 |
109.820 |
|
C1 |
N3 |
H8 |
110.630 |
|
C1 |
O4 |
H9 |
105.477 |
|
H5 |
C2 |
H6 |
109.332 |
|
H5 |
C2 |
H7 |
109.332 |
|
H6 |
C2 |
H7 |
107.469 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.