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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=
B3PW91/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1378 |
0.0000 |
|
0.1013 |
0.0934 |
0.0000 |
| C2 |
1.0383 |
-0.9530 |
0.0000 |
|
-1.4045 |
0.1170 |
0.0000 |
| N3 |
0.1219 |
1.4033 |
0.0000 |
|
0.9488 |
1.0412 |
0.0000 |
| O4 |
-1.2654 |
-0.4141 |
0.0000 |
|
0.5536 |
-1.2109 |
0.0000 |
| H5 |
2.0480 |
-0.5364 |
0.0000 |
|
-1.7829 |
1.1416 |
0.0000 |
| H6 |
0.9015 |
-1.5861 |
0.8836 |
|
-1.7771 |
-0.4128 |
0.8836 |
| H7 |
0.9015 |
-1.5861 |
-0.8836 |
|
-1.7771 |
-0.4128 |
-0.8836 |
| H8 |
1.0935 |
1.7403 |
0.0000 |
|
0.5377 |
1.9837 |
0.0000 |
| H9 |
-1.9046 |
0.3490 |
0.0000 |
|
1.5480 |
-1.1633 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5059 |
1.2714 |
1.3805 |
2.1561 |
2.1367 |
2.1367 |
1.9400 |
1.9163 |
| C2 |
1.5059 |
| 2.5282 |
2.3659 |
1.0923 |
1.0956 |
1.0956 |
2.6938 |
3.2181 |
| N3 |
1.2714 |
2.5282 |
| 2.2865 |
2.7336 |
3.2133 |
3.2133 |
1.0283 |
2.2844 |
| O4 |
1.3805 |
2.3659 |
2.2865 |
| 3.3157 |
2.6173 |
2.6173 |
3.1947 |
0.9955 |
| H5 |
2.1561 |
1.0923 |
2.7336 |
3.3157 |
| 1.7881 |
1.7881 |
2.4686 |
4.0506 |
| H6 |
2.1367 |
1.0956 |
3.2133 |
2.6173 |
1.7881 |
| 1.7672 |
3.4471 |
3.5214 |
| H7 |
2.1367 |
1.0956 |
3.2133 |
2.6173 |
1.7881 |
1.7672 |
| 3.4471 |
3.5214 |
| H8 |
1.9400 |
2.6938 |
1.0283 |
3.1947 |
2.4686 |
3.4471 |
3.4471 |
| 3.3052 |
| H9 |
1.9163 |
3.2181 |
2.2844 |
0.9955 |
4.0506 |
3.5214 |
3.5214 |
3.3052 |
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Maximum atom distance is 4.0506Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
130.907 |
|
C2 |
C1 |
O4 |
110.025 |
|
N3 |
C1 |
O4 |
119.067 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.169 |
|
C1 |
C2 |
H6 |
109.421 |
|
C1 |
C2 |
H7 |
109.421 |
|
C1 |
N3 |
H8 |
114.629 |
|
C1 |
O4 |
H9 |
106.384 |
|
H5 |
C2 |
H6 |
109.623 |
|
H5 |
C2 |
H7 |
109.623 |
|
H6 |
C2 |
H7 |
107.508 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.