|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3C(OH)=NH (Ethaninidic acid)
1A' CS
1910171554
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) INChIKey=
B97D3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1313 |
0.0000 |
|
0.1020 |
-0.0826 |
0.0000 |
| C2 |
0.9516 |
-1.0395 |
0.0000 |
|
-0.2094 |
1.3936 |
0.0000 |
| N3 |
0.2468 |
1.3883 |
0.0000 |
|
1.2345 |
-0.6815 |
0.0000 |
| O4 |
-1.2990 |
-0.2902 |
0.0000 |
|
-1.0427 |
-0.8272 |
0.0000 |
| H5 |
1.9920 |
-0.6985 |
0.0000 |
|
0.7101 |
1.9879 |
0.0000 |
| H6 |
0.7756 |
-1.6655 |
0.8850 |
|
-0.8068 |
1.6506 |
0.8850 |
| H7 |
0.7756 |
-1.6655 |
-0.8850 |
|
-0.8068 |
1.6506 |
-0.8850 |
| H8 |
1.2538 |
1.5616 |
0.0000 |
|
2.0026 |
-0.0076 |
0.0000 |
| H9 |
-1.8425 |
0.5203 |
0.0000 |
|
-0.7546 |
-1.7596 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5087 |
1.2811 |
1.3656 |
2.1579 |
2.1478 |
2.1478 |
1.9021 |
1.8832 |
| C2 |
1.5087 |
| 2.5281 |
2.3720 |
1.0948 |
1.0982 |
1.0982 |
2.6186 |
3.2000 |
| N3 |
1.2811 |
2.5281 |
| 2.2819 |
2.7204 |
3.2231 |
3.2231 |
1.0218 |
2.2625 |
| O4 |
1.3656 |
2.3720 |
2.2819 |
| 3.3162 |
2.6417 |
2.6417 |
3.1537 |
0.9759 |
| H5 |
2.1579 |
1.0948 |
2.7204 |
3.3162 |
| 1.7882 |
1.7882 |
2.3776 |
4.0236 |
| H6 |
2.1478 |
1.0982 |
3.2231 |
2.6417 |
1.7882 |
| 1.7701 |
3.3802 |
3.5236 |
| H7 |
2.1478 |
1.0982 |
3.2231 |
2.6417 |
1.7882 |
1.7701 |
| 3.3802 |
3.5236 |
| H8 |
1.9021 |
2.6186 |
1.0218 |
3.1537 |
2.3776 |
3.3802 |
3.3802 |
| 3.2668 |
| H9 |
1.8832 |
3.2000 |
2.2625 |
0.9759 |
4.0236 |
3.5236 |
3.5236 |
3.2668 |
|
Maximum atom distance is 4.0236Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.787 |
|
C2 |
C1 |
O4 |
111.129 |
|
N3 |
C1 |
O4 |
119.084 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.959 |
|
C1 |
C2 |
H6 |
109.951 |
|
C1 |
C2 |
H7 |
109.951 |
|
C1 |
N3 |
H8 |
110.869 |
|
C1 |
O4 |
H9 |
105.873 |
|
H5 |
C2 |
H6 |
109.256 |
|
H5 |
C2 |
H7 |
109.256 |
|
H6 |
C2 |
H7 |
107.391 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.