|
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
BLYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0823 |
-0.9078 |
0.0000 |
|
-1.4126 |
-0.0120 |
0.0000 |
| C2 |
0.0000 |
0.1586 |
0.0000 |
|
0.1029 |
-0.1206 |
0.0000 |
| O3 |
0.1748 |
1.3687 |
0.0000 |
|
0.7554 |
-1.1546 |
0.0000 |
| H4 |
2.0680 |
-0.4288 |
0.0000 |
|
-1.8515 |
-1.0161 |
0.0000 |
| H5 |
0.9778 |
-1.5527 |
0.8863 |
|
-1.7517 |
0.5465 |
0.8863 |
| H6 |
0.9778 |
-1.5527 |
-0.8863 |
|
-1.7517 |
0.5465 |
-0.8863 |
| O7 |
-1.2547 |
-0.4089 |
0.0000 |
|
0.6890 |
1.1255 |
0.0000 |
| H8 |
-1.8781 |
0.3520 |
0.0000 |
|
1.6571 |
0.9513 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
O7 |
H8 |
| C1 |
|
1.5194 |
2.4507 |
1.0959 |
1.1011 |
1.1011 |
2.3897 |
3.2173 |
| C2 |
1.5194 |
|
1.2226 |
2.1498 |
2.1610 |
2.1610 |
1.3771 |
1.8880 |
| O3 |
2.4507 |
1.2226 |
| 2.6106 |
3.1567 |
3.1567 |
2.2811 |
2.2908 |
| H4 |
1.0959 |
2.1498 |
2.6106 |
| 1.7992 |
1.7992 |
3.3228 |
4.0226 |
| H5 |
1.1011 |
2.1610 |
3.1567 |
1.7992 |
| 1.7726 |
2.6604 |
3.5453 |
| H6 |
1.1011 |
2.1610 |
3.1567 |
1.7992 |
1.7726 |
| 2.6604 |
3.5453 |
| O7 |
2.3897 |
1.3771 |
2.2811 |
3.3228 |
2.6604 |
2.6604 |
|
0.9837 |
| H8 |
3.2173 |
1.8880 |
2.2908 |
4.0226 |
3.5453 |
3.5453 |
0.9837 |
|
Maximum atom distance is 4.0226Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
126.355 |
|
C1 |
C2 |
O7 |
111.089 |
|
O3 |
C2 |
O7 |
122.556 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
109.507 |
|
C2 |
C1 |
H5 |
110.085 |
|
C2 |
C1 |
H6 |
110.085 |
|
C2 |
O7 |
H8 |
104.986 |
|
H4 |
C1 |
H5 |
109.962 |
|
H4 |
C1 |
H6 |
109.962 |
|
H5 |
C1 |
H6 |
107.211 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.