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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=
M06-2X/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1347 |
0.0000 |
|
0.1049 |
0.0845 |
0.0000 |
| C2 |
0.9193 |
-1.0520 |
0.0000 |
|
-1.3959 |
0.0556 |
0.0000 |
| N3 |
0.2795 |
1.3658 |
0.0000 |
|
0.8880 |
1.0747 |
0.0000 |
| O4 |
-1.2920 |
-0.2567 |
0.0000 |
|
0.6109 |
-1.1670 |
0.0000 |
| H5 |
1.9622 |
-0.7414 |
0.0000 |
|
-1.8086 |
1.0625 |
0.0000 |
| H6 |
0.7179 |
-1.6644 |
0.8804 |
|
-1.7464 |
-0.4855 |
0.8804 |
| H7 |
0.7179 |
-1.6644 |
-0.8804 |
|
-1.7464 |
-0.4855 |
-0.8804 |
| H8 |
1.2840 |
1.5130 |
0.0000 |
|
0.3722 |
1.9492 |
0.0000 |
| H9 |
-1.8183 |
0.5531 |
0.0000 |
|
1.5717 |
-1.0686 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5011 |
1.2624 |
1.3500 |
2.1489 |
2.1277 |
2.1277 |
1.8837 |
1.8658 |
| C2 |
1.5011 |
| 2.5010 |
2.3500 |
1.0882 |
1.0912 |
1.0912 |
2.5908 |
3.1735 |
| N3 |
1.2624 |
2.5010 |
| 2.2588 |
2.6967 |
3.1858 |
3.1858 |
1.0152 |
2.2497 |
| O4 |
1.3500 |
2.3500 |
2.2588 |
| 3.2901 |
2.6070 |
2.6070 |
3.1253 |
0.9658 |
| H5 |
2.1489 |
1.0882 |
2.6967 |
3.2901 |
| 1.7819 |
1.7819 |
2.3542 |
3.9960 |
| H6 |
2.1277 |
1.0912 |
3.1858 |
2.6070 |
1.7819 |
| 1.7607 |
3.3453 |
3.4821 |
| H7 |
2.1277 |
1.0912 |
3.1858 |
2.6070 |
1.7819 |
1.7607 |
| 3.3453 |
3.4821 |
| H8 |
1.8837 |
2.5908 |
1.0152 |
3.1253 |
2.3542 |
3.3453 |
3.3453 |
| 3.2474 |
| H9 |
1.8658 |
3.1735 |
2.2497 |
0.9658 |
3.9960 |
3.4821 |
3.4821 |
3.2474 |
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Maximum atom distance is 3.9960Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.445 |
|
C2 |
C1 |
O4 |
110.911 |
|
N3 |
C1 |
O4 |
119.644 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.183 |
|
C1 |
C2 |
H6 |
109.309 |
|
C1 |
C2 |
H7 |
109.309 |
|
C1 |
N3 |
H8 |
111.124 |
|
C1 |
O4 |
H9 |
106.167 |
|
H5 |
C2 |
H6 |
109.698 |
|
H5 |
C2 |
H7 |
109.698 |
|
H6 |
C2 |
H7 |
107.569 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.