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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=
B3LYP/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1323 |
0.0000 |
|
0.1011 |
0.0853 |
0.0000 |
| C2 |
0.9249 |
-1.0489 |
0.0000 |
|
-1.3981 |
0.0298 |
0.0000 |
| N3 |
0.2768 |
1.3669 |
0.0000 |
|
0.8657 |
1.0934 |
0.0000 |
| O4 |
-1.2967 |
-0.2599 |
0.0000 |
|
0.6381 |
-1.1583 |
0.0000 |
| H5 |
1.9643 |
-0.7310 |
0.0000 |
|
-1.8258 |
1.0291 |
0.0000 |
| H6 |
0.7371 |
-1.6677 |
0.8782 |
|
-1.7497 |
-0.5129 |
0.8782 |
| H7 |
0.7371 |
-1.6677 |
-0.8782 |
|
-1.7497 |
-0.5129 |
-0.8782 |
| H8 |
1.2778 |
1.5295 |
0.0000 |
|
0.3441 |
1.9631 |
0.0000 |
| H9 |
-1.8296 |
0.5475 |
0.0000 |
|
1.5988 |
-1.0446 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5002 |
1.2653 |
1.3547 |
2.1456 |
2.1341 |
2.1341 |
1.8934 |
1.8761 |
| C2 |
1.5002 |
| 2.5012 |
2.3575 |
1.0869 |
1.0906 |
1.0906 |
2.6024 |
3.1837 |
| N3 |
1.2653 |
2.5012 |
| 2.2632 |
2.6923 |
3.1925 |
3.1925 |
1.0141 |
2.2601 |
| O4 |
1.3547 |
2.3575 |
2.2632 |
| 3.2948 |
2.6248 |
2.6248 |
3.1352 |
0.9674 |
| H5 |
2.1456 |
1.0869 |
2.6923 |
3.2948 |
| 1.7762 |
1.7762 |
2.3624 |
4.0035 |
| H6 |
2.1341 |
1.0906 |
3.1925 |
2.6248 |
1.7762 |
| 1.7565 |
3.3594 |
3.5023 |
| H7 |
2.1341 |
1.0906 |
3.1925 |
2.6248 |
1.7762 |
1.7565 |
| 3.3594 |
3.5023 |
| H8 |
1.8934 |
2.6024 |
1.0141 |
3.1352 |
2.3624 |
3.3594 |
3.3594 |
| 3.2588 |
| H9 |
1.8761 |
3.1837 |
2.2601 |
0.9674 |
4.0035 |
3.5023 |
3.5023 |
3.2588 |
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Maximum atom distance is 4.0035Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.303 |
|
C2 |
C1 |
O4 |
111.236 |
|
N3 |
C1 |
O4 |
119.461 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.052 |
|
C1 |
C2 |
H6 |
109.909 |
|
C1 |
C2 |
H7 |
109.909 |
|
C1 |
N3 |
H8 |
111.862 |
|
C1 |
O4 |
H9 |
106.603 |
|
H5 |
C2 |
H6 |
109.309 |
|
H5 |
C2 |
H7 |
109.309 |
|
H6 |
C2 |
H7 |
107.270 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.