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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
G2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.9993 |
-0.9748 |
0.0000 |
| C2 |
0.0000 |
0.1446 |
0.0000 |
| O3 |
0.2821 |
1.3349 |
0.0000 |
| H4 |
1.9849 |
-0.5196 |
0.0000 |
| H5 |
0.8744 |
-1.6073 |
0.8828 |
| H6 |
0.8744 |
-1.6073 |
-0.8828 |
| O7 |
-1.2725 |
-0.3090 |
0.0000 |
| H8 |
-1.8065 |
0.5078 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
O7 |
H8 |
| C1 |
|
1.5006 |
2.4185 |
1.0856 |
1.0932 |
1.0932 |
2.3674 |
3.1734 |
| C2 |
1.5006 |
|
1.2233 |
2.0931 |
2.1478 |
2.1478 |
1.3510 |
1.8426 |
| O3 |
2.4185 |
1.2233 |
| 2.5177 |
3.1284 |
3.1284 |
2.2627 |
2.2465 |
| H4 |
1.0856 |
2.0931 |
2.5177 |
| 1.7877 |
1.7877 |
3.2642 |
3.9282 |
| H5 |
1.0932 |
2.1478 |
3.1284 |
1.7877 |
| 1.7655 |
2.6597 |
3.5270 |
| H6 |
1.0932 |
2.1478 |
3.1284 |
1.7877 |
1.7655 |
| 2.6597 |
3.5270 |
| O7 |
2.3674 |
1.3510 |
2.2627 |
3.2642 |
2.6597 |
2.6597 |
|
0.9759 |
| H8 |
3.1734 |
1.8426 |
2.2465 |
3.9282 |
3.5270 |
3.5270 |
0.9759 |
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Maximum atom distance is 3.9282Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.