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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/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1319 |
0.0000 |
|
0.0929 |
-0.0936 |
0.0000 |
| C2 |
0.9226 |
-1.0513 |
0.0000 |
|
-1.3954 |
0.0962 |
0.0000 |
| N3 |
0.2796 |
1.3661 |
0.0000 |
|
0.7639 |
-1.1666 |
0.0000 |
| O4 |
-1.2967 |
-0.2564 |
0.0000 |
|
0.7397 |
1.0954 |
0.0000 |
| H5 |
1.9625 |
-0.7361 |
0.0000 |
|
-1.9114 |
-0.8601 |
0.0000 |
| H6 |
0.7334 |
-1.6698 |
0.8779 |
|
-1.6968 |
0.6685 |
0.8779 |
| H7 |
0.7334 |
-1.6698 |
-0.8779 |
|
-1.6968 |
0.6685 |
-0.8779 |
| H8 |
1.2810 |
1.5289 |
0.0000 |
|
0.1679 |
-1.9875 |
0.0000 |
| H9 |
-1.8294 |
0.5512 |
0.0000 |
|
1.6867 |
0.8976 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5003 |
1.2655 |
1.3536 |
2.1459 |
2.1342 |
2.1342 |
1.8954 |
1.8769 |
| C2 |
1.5003 |
| 2.5014 |
2.3573 |
1.0867 |
1.0905 |
1.0905 |
2.6050 |
3.1846 |
| N3 |
1.2655 |
2.5014 |
| 2.2621 |
2.6928 |
3.1927 |
3.1927 |
1.0145 |
2.2610 |
| O4 |
1.3536 |
2.3573 |
2.2621 |
| 3.2943 |
2.6248 |
2.6248 |
3.1355 |
0.9675 |
| H5 |
2.1459 |
1.0867 |
2.6928 |
3.2943 |
| 1.7757 |
1.7757 |
2.3653 |
4.0045 |
| H6 |
2.1342 |
1.0905 |
3.1927 |
2.6248 |
1.7757 |
| 1.7559 |
3.3619 |
3.5031 |
| H7 |
2.1342 |
1.0905 |
3.1927 |
2.6248 |
1.7757 |
1.7559 |
| 3.3619 |
3.5031 |
| H8 |
1.8954 |
2.6050 |
1.0145 |
3.1355 |
2.3653 |
3.3619 |
3.3619 |
| 3.2604 |
| H9 |
1.8769 |
3.1846 |
2.2610 |
0.9675 |
4.0045 |
3.5031 |
3.5031 |
3.2604 |
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Maximum atom distance is 4.0045Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.291 |
|
C2 |
C1 |
O4 |
111.275 |
|
N3 |
C1 |
O4 |
119.434 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.083 |
|
C1 |
C2 |
H6 |
109.914 |
|
C1 |
C2 |
H7 |
109.914 |
|
C1 |
N3 |
H8 |
112.000 |
|
C1 |
O4 |
H9 |
106.743 |
|
H5 |
C2 |
H6 |
109.301 |
|
H5 |
C2 |
H7 |
109.301 |
|
H6 |
C2 |
H7 |
107.243 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.