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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
mPW1PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0435 |
-0.9229 |
0.0000 |
|
-1.3922 |
0.0479 |
0.0000 |
| C2 |
0.0000 |
0.1559 |
0.0000 |
|
0.0992 |
-0.1202 |
0.0000 |
| O3 |
0.2061 |
1.3387 |
0.0000 |
|
0.6929 |
-1.1638 |
0.0000 |
| H4 |
2.0328 |
-0.4717 |
0.0000 |
|
-1.8683 |
-0.9298 |
0.0000 |
| H5 |
0.9198 |
-1.5587 |
0.8793 |
|
-1.7014 |
0.6170 |
0.8793 |
| H6 |
0.9198 |
-1.5587 |
-0.8793 |
|
-1.7014 |
0.6170 |
-0.8793 |
| O7 |
-1.2424 |
-0.3638 |
0.0000 |
|
0.7269 |
1.0713 |
0.0000 |
| H8 |
-1.8429 |
0.3922 |
0.0000 |
|
1.6711 |
0.8702 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
O7 |
H8 |
| C1 |
|
1.5009 |
2.4116 |
1.0874 |
1.0921 |
1.0921 |
2.3533 |
3.1718 |
| C2 |
1.5009 |
|
1.2006 |
2.1275 |
2.1351 |
2.1351 |
1.3467 |
1.8580 |
| O3 |
2.4116 |
1.2006 |
| 2.5718 |
3.1108 |
3.1108 |
2.2353 |
2.2570 |
| H4 |
1.0874 |
2.1275 |
2.5718 |
| 1.7871 |
1.7871 |
3.2770 |
3.9708 |
| H5 |
1.0921 |
2.1351 |
3.1108 |
1.7871 |
| 1.7586 |
2.6222 |
3.4945 |
| H6 |
1.0921 |
2.1351 |
3.1108 |
1.7871 |
1.7586 |
| 2.6222 |
3.4945 |
| O7 |
2.3533 |
1.3467 |
2.2353 |
3.2770 |
2.6222 |
2.6222 |
|
0.9654 |
| H8 |
3.1718 |
1.8580 |
2.2570 |
3.9708 |
3.4945 |
3.4945 |
0.9654 |
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Maximum atom distance is 3.9708Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
126.068 |
|
C1 |
C2 |
O7 |
111.350 |
|
O3 |
C2 |
O7 |
122.583 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
109.530 |
|
C2 |
C1 |
H5 |
109.857 |
|
C2 |
C1 |
H6 |
109.857 |
|
C2 |
O7 |
H8 |
105.759 |
|
H4 |
C1 |
H5 |
110.160 |
|
H4 |
C1 |
H6 |
110.160 |
|
H5 |
C1 |
H6 |
107.251 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.