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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=
wB97X-D/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1316 |
0.0000 |
|
0.1026 |
-0.0825 |
0.0000 |
| C2 |
0.9108 |
-1.0592 |
0.0000 |
|
-0.2549 |
1.3735 |
0.0000 |
| N3 |
0.2902 |
1.3608 |
0.0000 |
|
1.2424 |
-0.6264 |
0.0000 |
| O4 |
-1.2947 |
-0.2426 |
0.0000 |
|
-1.0003 |
-0.8571 |
0.0000 |
| H5 |
1.9551 |
-0.7534 |
0.0000 |
|
0.6377 |
1.9958 |
0.0000 |
| H6 |
0.7140 |
-1.6724 |
0.8803 |
|
-0.8562 |
1.6043 |
0.8803 |
| H7 |
0.7140 |
-1.6724 |
-0.8803 |
|
-0.8562 |
1.6043 |
-0.8803 |
| H8 |
1.2923 |
1.5094 |
0.0000 |
|
1.9861 |
0.0616 |
0.0000 |
| H9 |
-1.8142 |
0.5700 |
0.0000 |
|
-0.6923 |
-1.7711 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4992 |
1.2630 |
1.3477 |
2.1461 |
2.1305 |
2.1305 |
1.8890 |
1.8664 |
| C2 |
1.4992 |
| 2.4982 |
2.3518 |
1.0881 |
1.0908 |
1.0908 |
2.5967 |
3.1749 |
| N3 |
1.2630 |
2.4982 |
| 2.2545 |
2.6910 |
3.1866 |
3.1866 |
1.0131 |
2.2480 |
| O4 |
1.3477 |
2.3518 |
2.2545 |
| 3.2897 |
2.6180 |
2.6180 |
3.1245 |
0.9645 |
| H5 |
2.1461 |
1.0881 |
2.6910 |
3.2897 |
| 1.7776 |
1.7776 |
2.3578 |
3.9948 |
| H6 |
2.1305 |
1.0908 |
3.1866 |
2.6180 |
1.7776 |
| 1.7606 |
3.3516 |
3.4921 |
| H7 |
2.1305 |
1.0908 |
3.1866 |
2.6180 |
1.7776 |
1.7606 |
| 3.3516 |
3.4921 |
| H8 |
1.8890 |
2.5967 |
1.0131 |
3.1245 |
2.3578 |
3.3516 |
3.3516 |
| 3.2454 |
| H9 |
1.8664 |
3.1749 |
2.2480 |
0.9645 |
3.9948 |
3.4921 |
3.4921 |
3.2454 |
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Maximum atom distance is 3.9948Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.302 |
|
C2 |
C1 |
O4 |
111.291 |
|
N3 |
C1 |
O4 |
119.406 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.094 |
|
C1 |
C2 |
H6 |
109.690 |
|
C1 |
C2 |
H7 |
109.690 |
|
C1 |
N3 |
H8 |
111.719 |
|
C1 |
O4 |
H9 |
106.465 |
|
H5 |
C2 |
H6 |
109.340 |
|
H5 |
C2 |
H7 |
109.340 |
|
H6 |
C2 |
H7 |
107.617 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.