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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 CH3COOH (Acetic acid)
1A' CS
1910171554
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) INChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-N
QCISD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9862 |
-0.9874 |
0.0000 |
|
1.3897 |
-0.1271 |
0.0000 |
| C2 |
0.0000 |
0.1430 |
0.0000 |
|
-0.0915 |
0.1098 |
0.0000 |
| O3 |
0.2996 |
1.3157 |
0.0000 |
|
-0.6122 |
1.2025 |
0.0000 |
| H4 |
1.9765 |
-0.5505 |
0.0000 |
|
1.8707 |
0.8425 |
0.0000 |
| H5 |
0.8499 |
-1.6146 |
0.8810 |
|
1.6866 |
-0.6962 |
0.8810 |
| H6 |
0.8499 |
-1.6146 |
-0.8810 |
|
1.6866 |
-0.6962 |
-0.8810 |
| O7 |
-1.2755 |
-0.2773 |
0.0000 |
|
-0.8023 |
-1.0296 |
0.0000 |
| H8 |
-1.7859 |
0.5387 |
0.0000 |
|
-1.7168 |
-0.7295 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
O7 |
H8 |
| C1 |
|
1.5001 |
2.4032 |
1.0824 |
1.0900 |
1.0900 |
2.3706 |
3.1644 |
| C2 |
1.5001 |
|
1.2103 |
2.0946 |
2.1419 |
2.1419 |
1.3430 |
1.8292 |
| O3 |
2.4032 |
1.2103 |
| 2.5089 |
3.1089 |
3.1089 |
2.2402 |
2.2255 |
| H4 |
1.0824 |
2.0946 |
2.5089 |
| 1.7826 |
1.7826 |
3.2635 |
3.9169 |
| H5 |
1.0900 |
2.1419 |
3.1089 |
1.7826 |
| 1.7621 |
2.6612 |
3.5157 |
| H6 |
1.0900 |
2.1419 |
3.1089 |
1.7826 |
1.7621 |
| 2.6612 |
3.5157 |
| O7 |
2.3706 |
1.3430 |
2.2402 |
3.2635 |
2.6612 |
2.6612 |
|
0.9624 |
| H8 |
3.1644 |
1.8292 |
2.2255 |
3.9169 |
3.5157 |
3.5157 |
0.9624 |
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Maximum atom distance is 3.9169Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
124.567 |
|
C1 |
C2 |
O7 |
112.867 |
|
O3 |
C2 |
O7 |
122.566 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
107.295 |
|
C2 |
C1 |
H5 |
110.571 |
|
C2 |
C1 |
H6 |
110.571 |
|
C2 |
O7 |
H8 |
103.791 |
|
H4 |
C1 |
H5 |
110.283 |
|
H4 |
C1 |
H6 |
110.283 |
|
H5 |
C1 |
H6 |
107.857 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.