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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/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1342 |
0.0000 |
|
0.1041 |
0.0847 |
0.0000 |
| C2 |
0.9375 |
-1.0419 |
0.0000 |
|
-1.3999 |
0.0699 |
0.0000 |
| N3 |
0.2563 |
1.3754 |
0.0000 |
|
0.9053 |
1.0668 |
0.0000 |
| O4 |
-1.2916 |
-0.2768 |
0.0000 |
|
0.6002 |
-1.1767 |
0.0000 |
| H5 |
1.9791 |
-0.7212 |
0.0000 |
|
-1.8082 |
1.0803 |
0.0000 |
| H6 |
0.7550 |
-1.6646 |
0.8793 |
|
-1.7678 |
-0.4647 |
0.8793 |
| H7 |
0.7550 |
-1.6646 |
-0.8793 |
|
-1.7678 |
-0.4647 |
-0.8793 |
| H8 |
1.2568 |
1.5560 |
0.0000 |
|
0.4141 |
1.9568 |
0.0000 |
| H9 |
-1.8328 |
0.5272 |
0.0000 |
|
1.5655 |
-1.0892 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5041 |
1.2674 |
1.3554 |
2.1560 |
2.1398 |
2.1398 |
1.8976 |
1.8744 |
| C2 |
1.5041 |
| 2.5115 |
2.3568 |
1.0898 |
1.0928 |
1.0928 |
2.6174 |
3.1838 |
| N3 |
1.2674 |
2.5115 |
| 2.2641 |
2.7136 |
3.2037 |
3.2037 |
1.0166 |
2.2547 |
| O4 |
1.3554 |
2.3568 |
2.2641 |
| 3.3007 |
2.6244 |
2.6244 |
3.1390 |
0.9692 |
| H5 |
2.1560 |
1.0898 |
2.7136 |
3.3007 |
| 1.7781 |
1.7781 |
2.3889 |
4.0111 |
| H6 |
2.1398 |
1.0928 |
3.2037 |
2.6244 |
1.7781 |
| 1.7585 |
3.3760 |
3.5034 |
| H7 |
2.1398 |
1.0928 |
3.2037 |
2.6244 |
1.7781 |
1.7585 |
| 3.3760 |
3.5034 |
| H8 |
1.8976 |
2.6174 |
1.0166 |
3.1390 |
2.3889 |
3.3760 |
3.3760 |
| 3.2563 |
| H9 |
1.8744 |
3.1838 |
2.2547 |
0.9692 |
4.0111 |
3.5034 |
3.5034 |
3.2563 |
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Maximum atom distance is 4.0111Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.771 |
|
C2 |
C1 |
O4 |
110.908 |
|
N3 |
C1 |
O4 |
119.321 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.445 |
|
C1 |
C2 |
H6 |
109.965 |
|
C1 |
C2 |
H7 |
109.965 |
|
C1 |
N3 |
H8 |
111.898 |
|
C1 |
O4 |
H9 |
106.290 |
|
H5 |
C2 |
H6 |
109.110 |
|
H5 |
C2 |
H7 |
109.110 |
|
H6 |
C2 |
H7 |
107.140 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.