|
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
B3LYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1338 |
-0.8279 |
0.0000 |
|
-1.4009 |
-0.0911 |
0.0000 |
| C2 |
0.0000 |
0.1529 |
0.0000 |
|
0.0980 |
-0.1174 |
0.0000 |
| O3 |
0.0892 |
1.3826 |
0.0000 |
|
0.8177 |
-1.1185 |
0.0000 |
| H4 |
2.0819 |
-0.2909 |
0.0000 |
|
-1.7845 |
-1.1110 |
0.0000 |
| H5 |
1.0718 |
-1.4742 |
0.8816 |
|
-1.7675 |
0.4446 |
0.8816 |
| H6 |
1.0718 |
-1.4742 |
-0.8816 |
|
-1.7675 |
0.4446 |
-0.8816 |
| O7 |
-1.2236 |
-0.4921 |
0.0000 |
|
0.6238 |
1.1620 |
0.0000 |
| H8 |
-1.9531 |
0.1656 |
0.0000 |
|
1.6053 |
1.1246 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
O7 |
H8 |
| C1 |
|
1.4992 |
2.4449 |
1.0896 |
1.0948 |
1.0948 |
2.3812 |
3.2428 |
| C2 |
1.4992 |
|
1.2330 |
2.1286 |
2.1385 |
2.1385 |
1.3832 |
1.9531 |
| O3 |
2.4449 |
1.2330 |
| 2.6022 |
3.1470 |
3.1470 |
2.2887 |
2.3774 |
| H4 |
1.0896 |
2.1286 |
2.6022 |
| 1.7882 |
1.7882 |
3.3116 |
4.0607 |
| H5 |
1.0948 |
2.1385 |
3.1470 |
1.7882 |
| 1.7631 |
2.6477 |
3.5518 |
| H6 |
1.0948 |
2.1385 |
3.1470 |
1.7882 |
1.7631 |
| 2.6477 |
3.5518 |
| O7 |
2.3812 |
1.3832 |
2.2887 |
3.3116 |
2.6477 |
2.6477 |
|
0.9822 |
| H8 |
3.2428 |
1.9531 |
2.3774 |
4.0607 |
3.5518 |
3.5518 |
0.9822 |
|
Maximum atom distance is 4.0607Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
126.714 |
|
C1 |
C2 |
O7 |
111.341 |
|
O3 |
C2 |
O7 |
121.945 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
109.607 |
|
C2 |
C1 |
H5 |
110.082 |
|
C2 |
C1 |
H6 |
110.082 |
|
C2 |
O7 |
H8 |
110.164 |
|
H4 |
C1 |
H5 |
109.889 |
|
H4 |
C1 |
H6 |
109.889 |
|
H5 |
C1 |
H6 |
107.264 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.