|
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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0700 |
-0.9065 |
0.0000 |
|
-1.4023 |
-0.0078 |
0.0000 |
| C2 |
0.0000 |
0.1530 |
0.0000 |
|
0.0995 |
-0.1162 |
0.0000 |
| O3 |
0.1818 |
1.3520 |
0.0000 |
|
0.7416 |
-1.1450 |
0.0000 |
| H4 |
2.0513 |
-0.4338 |
0.0000 |
|
-1.8400 |
-1.0053 |
0.0000 |
| H5 |
0.9608 |
-1.5454 |
0.8817 |
|
-1.7351 |
0.5484 |
0.8817 |
| H6 |
0.9608 |
-1.5454 |
-0.8817 |
|
-1.7351 |
0.5484 |
-0.8817 |
| O7 |
-1.2460 |
-0.3899 |
0.0000 |
|
0.6925 |
1.1067 |
0.0000 |
| H8 |
-1.8790 |
0.3483 |
0.0000 |
|
1.6535 |
0.9581 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
O7 |
H8 |
| C1 |
|
1.5057 |
2.4269 |
1.0893 |
1.0943 |
1.0943 |
2.3728 |
3.2048 |
| C2 |
1.5057 |
|
1.2128 |
2.1336 |
2.1412 |
2.1412 |
1.3591 |
1.8891 |
| O3 |
2.4269 |
1.2128 |
| 2.5854 |
3.1272 |
3.1272 |
2.2523 |
2.2922 |
| H4 |
1.0893 |
2.1336 |
2.5854 |
| 1.7895 |
1.7895 |
3.2976 |
4.0074 |
| H5 |
1.0943 |
2.1412 |
3.1272 |
1.7895 |
| 1.7634 |
2.6424 |
3.5253 |
| H6 |
1.0943 |
2.1412 |
3.1272 |
1.7895 |
1.7634 |
| 2.6424 |
3.5253 |
| O7 |
2.3728 |
1.3591 |
2.2523 |
3.2976 |
2.6424 |
2.6424 |
|
0.9724 |
| H8 |
3.2048 |
1.8891 |
2.2922 |
4.0074 |
3.5253 |
3.5253 |
0.9724 |
|
Maximum atom distance is 4.0074Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
126.098 |
|
C1 |
C2 |
O7 |
111.740 |
|
O3 |
C2 |
O7 |
122.162 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
109.562 |
|
C2 |
C1 |
H5 |
109.871 |
|
C2 |
C1 |
H6 |
109.871 |
|
C2 |
O7 |
H8 |
107.074 |
|
H4 |
C1 |
H5 |
110.074 |
|
H4 |
C1 |
H6 |
110.074 |
|
H5 |
C1 |
H6 |
107.361 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.