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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=
CCD/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1421 |
0.0000 |
|
0.1010 |
0.0999 |
0.0000 |
| C2 |
1.0509 |
-0.9559 |
0.0000 |
|
-1.4187 |
0.0744 |
0.0000 |
| N3 |
0.1220 |
1.4114 |
0.0000 |
|
0.9173 |
1.0796 |
0.0000 |
| O4 |
-1.2787 |
-0.4224 |
0.0000 |
|
0.5993 |
-1.2060 |
0.0000 |
| H5 |
2.0586 |
-0.5246 |
0.0000 |
|
-1.8210 |
1.0940 |
0.0000 |
| H6 |
0.9183 |
-1.5857 |
0.8888 |
|
-1.7730 |
-0.4629 |
0.8888 |
| H7 |
0.9183 |
-1.5857 |
-0.8888 |
|
-1.7730 |
-0.4629 |
-0.8888 |
| H8 |
1.0971 |
1.7447 |
0.0000 |
|
0.4682 |
2.0071 |
0.0000 |
| H9 |
-1.9217 |
0.3343 |
0.0000 |
|
1.5895 |
-1.1306 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5198 |
1.2752 |
1.3978 |
2.1638 |
2.1490 |
2.1490 |
1.9422 |
1.9313 |
| C2 |
1.5198 |
| 2.5430 |
2.3899 |
1.0961 |
1.0974 |
1.0974 |
2.7010 |
3.2406 |
| N3 |
1.2752 |
2.5430 |
| 2.3076 |
2.7383 |
3.2259 |
3.2259 |
1.0305 |
2.3101 |
| O4 |
1.3978 |
2.3899 |
2.3076 |
| 3.3388 |
2.6401 |
2.6401 |
3.2157 |
0.9931 |
| H5 |
2.1638 |
1.0961 |
2.7383 |
3.3388 |
| 1.7934 |
1.7934 |
2.4645 |
4.0719 |
| H6 |
2.1490 |
1.0974 |
3.2259 |
2.6401 |
1.7934 |
| 1.7777 |
3.4516 |
3.5415 |
| H7 |
2.1490 |
1.0974 |
3.2259 |
2.6401 |
1.7934 |
1.7777 |
| 3.4516 |
3.5415 |
| H8 |
1.9422 |
2.7010 |
1.0305 |
3.2157 |
2.4645 |
3.4516 |
3.4516 |
| 3.3320 |
| H9 |
1.9313 |
3.2406 |
2.3101 |
0.9931 |
4.0719 |
3.5415 |
3.5415 |
3.3320 |
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Maximum atom distance is 4.0719Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
130.767 |
|
C2 |
C1 |
O4 |
109.926 |
|
N3 |
C1 |
O4 |
119.308 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.570 |
|
C1 |
C2 |
H6 |
109.332 |
|
C1 |
C2 |
H7 |
109.332 |
|
C1 |
N3 |
H8 |
114.358 |
|
C1 |
O4 |
H9 |
106.535 |
|
H5 |
C2 |
H6 |
109.689 |
|
H5 |
C2 |
H7 |
109.689 |
|
H6 |
C2 |
H7 |
108.186 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.