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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
B1B95/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0628 |
-0.9033 |
0.0000 |
|
-1.3947 |
-0.0168 |
0.0000 |
| C2 |
0.0000 |
0.1517 |
0.0000 |
|
0.0996 |
-0.1144 |
0.0000 |
| O3 |
0.1819 |
1.3464 |
0.0000 |
|
0.7470 |
-1.1348 |
0.0000 |
| H4 |
2.0425 |
-0.4322 |
0.0000 |
|
-1.8242 |
-1.0155 |
0.0000 |
| H5 |
0.9519 |
-1.5400 |
0.8800 |
|
-1.7292 |
0.5362 |
0.8800 |
| H6 |
0.9519 |
-1.5400 |
-0.8800 |
|
-1.7292 |
0.5362 |
-0.8800 |
| O7 |
-1.2392 |
-0.3877 |
0.0000 |
|
0.6799 |
1.1061 |
0.0000 |
| H8 |
-1.8648 |
0.3522 |
0.0000 |
|
1.6376 |
0.9591 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
O7 |
H8 |
| C1 |
|
1.4975 |
2.4160 |
1.0871 |
1.0919 |
1.0919 |
2.3590 |
3.1855 |
| C2 |
1.4975 |
|
1.2085 |
2.1243 |
2.1313 |
2.1313 |
1.3514 |
1.8756 |
| O3 |
2.4160 |
1.2085 |
| 2.5740 |
3.1142 |
3.1142 |
2.2419 |
2.2754 |
| H4 |
1.0871 |
2.1243 |
2.5740 |
| 1.7864 |
1.7864 |
3.2820 |
3.9853 |
| H5 |
1.0919 |
2.1313 |
3.1142 |
1.7864 |
| 1.7600 |
2.6273 |
3.5055 |
| H6 |
1.0919 |
2.1313 |
3.1142 |
1.7864 |
1.7600 |
| 2.6273 |
3.5055 |
| O7 |
2.3590 |
1.3514 |
2.2419 |
3.2820 |
2.6273 |
2.6273 |
|
0.9690 |
| H8 |
3.1855 |
1.8756 |
2.2754 |
3.9853 |
3.5055 |
3.5055 |
0.9690 |
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Maximum atom distance is 3.9853Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
126.131 |
|
C1 |
C2 |
O7 |
111.691 |
|
O3 |
C2 |
O7 |
122.178 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
109.533 |
|
C2 |
C1 |
H5 |
109.800 |
|
C2 |
C1 |
H6 |
109.800 |
|
C2 |
O7 |
H8 |
106.699 |
|
H4 |
C1 |
H5 |
110.136 |
|
H4 |
C1 |
H6 |
110.136 |
|
H5 |
C1 |
H6 |
107.409 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.