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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=
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1368 |
0.0000 |
|
0.1073 |
0.0849 |
0.0000 |
| C2 |
0.8841 |
-1.0755 |
0.0000 |
|
-1.3920 |
0.0264 |
0.0000 |
| N3 |
0.3201 |
1.3436 |
0.0000 |
|
0.8553 |
1.0846 |
0.0000 |
| O4 |
-1.2901 |
-0.2082 |
0.0000 |
|
0.6369 |
-1.1411 |
0.0000 |
| H5 |
1.9301 |
-0.8019 |
0.0000 |
|
-1.8262 |
1.0165 |
0.0000 |
| H6 |
0.6714 |
-1.6795 |
0.8740 |
|
-1.7338 |
-0.5151 |
0.8740 |
| H7 |
0.6714 |
-1.6795 |
-0.8740 |
|
-1.7338 |
-0.5151 |
-0.8740 |
| H8 |
1.3102 |
1.4723 |
0.0000 |
|
0.3421 |
1.9409 |
0.0000 |
| H9 |
-1.8078 |
0.5806 |
0.0000 |
|
1.5767 |
-1.0578 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5004 |
1.2486 |
1.3355 |
2.1462 |
2.1245 |
2.1245 |
1.8709 |
1.8614 |
| C2 |
1.5004 |
| 2.4840 |
2.3408 |
1.0811 |
1.0834 |
1.0834 |
2.5831 |
3.1605 |
| N3 |
1.2486 |
2.4840 |
| 2.2363 |
2.6824 |
3.1664 |
3.1664 |
0.9984 |
2.2606 |
| O4 |
1.3355 |
2.3408 |
2.2363 |
| 3.2745 |
2.6031 |
2.6031 |
3.0961 |
0.9434 |
| H5 |
2.1462 |
1.0811 |
2.6824 |
3.2745 |
| 1.7658 |
1.7658 |
2.3572 |
3.9853 |
| H6 |
2.1245 |
1.0834 |
3.1664 |
2.6031 |
1.7658 |
| 1.7479 |
3.3325 |
3.4667 |
| H7 |
2.1245 |
1.0834 |
3.1664 |
2.6031 |
1.7658 |
1.7479 |
| 3.3325 |
3.4667 |
| H8 |
1.8709 |
2.5831 |
0.9984 |
3.0961 |
2.3572 |
3.3325 |
3.3325 |
| 3.2430 |
| H9 |
1.8614 |
3.1605 |
2.2606 |
0.9434 |
3.9853 |
3.4667 |
3.4667 |
3.2430 |
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Maximum atom distance is 3.9853Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.040 |
|
C2 |
C1 |
O4 |
111.130 |
|
N3 |
C1 |
O4 |
119.830 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.447 |
|
C1 |
C2 |
H6 |
109.558 |
|
C1 |
C2 |
H7 |
109.558 |
|
C1 |
N3 |
H8 |
112.261 |
|
C1 |
O4 |
H9 |
108.303 |
|
H5 |
C2 |
H6 |
109.326 |
|
H5 |
C2 |
H7 |
109.326 |
|
H6 |
C2 |
H7 |
107.541 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.