|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3COOH (Acetic acid)
1A' CS
1910171554
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) INChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-N
B97D3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0736 |
-0.9077 |
0.0000 |
|
-1.4056 |
0.0266 |
0.0000 |
| C2 |
0.0000 |
0.1586 |
0.0000 |
|
0.1001 |
-0.1230 |
0.0000 |
| O3 |
0.1789 |
1.3621 |
0.0000 |
|
0.7209 |
-1.1694 |
0.0000 |
| H4 |
2.0595 |
-0.4338 |
0.0000 |
|
-1.8713 |
-0.9632 |
0.0000 |
| H5 |
0.9659 |
-1.5504 |
0.8850 |
|
-1.7277 |
0.5931 |
0.8850 |
| H6 |
0.9659 |
-1.5504 |
-0.8850 |
|
-1.7277 |
0.5931 |
-0.8850 |
| O7 |
-1.2491 |
-0.4027 |
0.0000 |
|
0.7148 |
1.1007 |
0.0000 |
| H8 |
-1.8709 |
0.3548 |
0.0000 |
|
1.6751 |
0.9055 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
O7 |
H8 |
| C1 |
|
1.5131 |
2.4398 |
1.0939 |
1.0990 |
1.0990 |
2.3769 |
3.2037 |
| C2 |
1.5131 |
|
1.2167 |
2.1430 |
2.1533 |
2.1533 |
1.3694 |
1.8811 |
| O3 |
2.4398 |
1.2167 |
| 2.6004 |
3.1441 |
3.1441 |
2.2701 |
2.2839 |
| H4 |
1.0939 |
2.1430 |
2.6004 |
| 1.7961 |
1.7961 |
3.3087 |
4.0087 |
| H5 |
1.0990 |
2.1533 |
3.1441 |
1.7961 |
| 1.7700 |
2.6470 |
3.5299 |
| H6 |
1.0990 |
2.1533 |
3.1441 |
1.7961 |
1.7700 |
| 2.6470 |
3.5299 |
| O7 |
2.3769 |
1.3694 |
2.2701 |
3.3087 |
2.6470 |
2.6470 |
|
0.9800 |
| H8 |
3.2037 |
1.8811 |
2.2839 |
4.0087 |
3.5299 |
3.5299 |
0.9800 |
|
Maximum atom distance is 4.0087Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
126.352 |
|
C1 |
C2 |
O7 |
110.998 |
|
O3 |
C2 |
O7 |
122.650 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
109.521 |
|
C2 |
C1 |
H5 |
110.033 |
|
C2 |
C1 |
H6 |
110.033 |
|
C2 |
O7 |
H8 |
105.182 |
|
H4 |
C1 |
H5 |
109.979 |
|
H4 |
C1 |
H6 |
109.979 |
|
H5 |
C1 |
H6 |
107.271 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.