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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=
MP2/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1330 |
0.0000 |
|
-0.0927 |
0.0953 |
0.0000 |
| C2 |
1.1085 |
-0.9162 |
0.0000 |
|
1.4334 |
0.1160 |
0.0000 |
| N3 |
0.0491 |
1.4413 |
0.0000 |
|
-0.9697 |
1.0675 |
0.0000 |
| O4 |
-1.2691 |
-0.4856 |
0.0000 |
|
-0.5712 |
-1.2329 |
0.0000 |
| H5 |
2.0985 |
-0.4331 |
0.0000 |
|
1.8063 |
1.1526 |
0.0000 |
| H6 |
1.0126 |
-1.5561 |
0.8926 |
|
1.8108 |
-0.4095 |
0.8926 |
| H7 |
1.0126 |
-1.5561 |
-0.8926 |
|
1.8108 |
-0.4095 |
-0.8926 |
| H8 |
1.0054 |
1.8293 |
0.0000 |
|
-0.5546 |
2.0124 |
0.0000 |
| H9 |
-1.9714 |
0.2105 |
0.0000 |
|
-1.5600 |
-1.2235 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5262 |
1.3093 |
1.4118 |
2.1735 |
2.1622 |
2.1622 |
1.9719 |
1.9729 |
| C2 |
1.5262 |
| 2.5846 |
2.4162 |
1.1016 |
1.1025 |
1.1025 |
2.7474 |
3.2795 |
| N3 |
1.3093 |
2.5846 |
| 2.3347 |
2.7773 |
3.2725 |
3.2725 |
1.0320 |
2.3659 |
| O4 |
1.4118 |
2.4162 |
2.3347 |
| 3.3679 |
2.6737 |
2.6737 |
3.2453 |
0.9888 |
| H5 |
2.1735 |
1.1016 |
2.7773 |
3.3679 |
| 1.7991 |
1.7991 |
2.5126 |
4.1204 |
| H6 |
2.1622 |
1.1025 |
3.2725 |
2.6737 |
1.7991 |
| 1.7852 |
3.5011 |
3.5807 |
| H7 |
2.1622 |
1.1025 |
3.2725 |
2.6737 |
1.7991 |
1.7852 |
| 3.5011 |
3.5807 |
| H8 |
1.9719 |
2.7474 |
1.0320 |
3.2453 |
2.5126 |
3.5011 |
3.5011 |
| 3.3885 |
| H9 |
1.9729 |
3.2795 |
2.3659 |
0.9888 |
4.1204 |
3.5807 |
3.5807 |
3.3885 |
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Maximum atom distance is 4.1204Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
131.273 |
|
C2 |
C1 |
O4 |
110.590 |
|
N3 |
C1 |
O4 |
118.136 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.566 |
|
C1 |
C2 |
H6 |
109.624 |
|
C1 |
C2 |
H7 |
109.624 |
|
C1 |
N3 |
H8 |
114.234 |
|
C1 |
O4 |
H9 |
109.270 |
|
H5 |
C2 |
H6 |
109.430 |
|
H5 |
C2 |
H7 |
109.430 |
|
H6 |
C2 |
H7 |
108.126 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.