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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
BLYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1652 |
-0.8093 |
0.0000 |
|
-1.4161 |
-0.0855 |
0.0000 |
| C2 |
0.0000 |
0.1732 |
0.0000 |
|
0.1072 |
-0.1360 |
0.0000 |
| O3 |
0.0379 |
1.4084 |
0.0000 |
|
0.8420 |
-1.1297 |
0.0000 |
| H4 |
2.1104 |
-0.2538 |
0.0000 |
|
-1.8147 |
-1.1069 |
0.0000 |
| H5 |
1.1027 |
-1.4566 |
0.8891 |
|
-1.7676 |
0.4616 |
0.8891 |
| H6 |
1.1027 |
-1.4566 |
-0.8891 |
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-1.7676 |
0.4616 |
-0.8891 |
| O7 |
-1.2071 |
-0.5521 |
0.0000 |
|
0.6064 |
1.1808 |
0.0000 |
| H8 |
-1.9531 |
0.1330 |
0.0000 |
|
1.6163 |
1.1044 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
O7 |
H8 |
| C1 |
|
1.5241 |
2.4878 |
1.0964 |
1.1016 |
1.1016 |
2.3862 |
3.2576 |
| C2 |
1.5241 |
|
1.2358 |
2.1532 |
2.1593 |
2.1593 |
1.4083 |
1.9535 |
| O3 |
2.4878 |
1.2358 |
| 2.6567 |
3.1832 |
3.1832 |
2.3224 |
2.3645 |
| H4 |
1.0964 |
2.1532 |
2.6567 |
| 1.8036 |
1.8036 |
3.3310 |
4.0819 |
| H5 |
1.1016 |
2.1593 |
3.1832 |
1.8036 |
| 1.7783 |
2.6351 |
3.5574 |
| H6 |
1.1016 |
2.1593 |
3.1832 |
1.8036 |
1.7783 |
| 2.6351 |
3.5574 |
| O7 |
2.3862 |
1.4083 |
2.3224 |
3.3310 |
2.6351 |
2.6351 |
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1.0128 |
| H8 |
3.2576 |
1.9535 |
2.3645 |
4.0819 |
3.5574 |
3.5574 |
1.0128 |
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Maximum atom distance is 4.0819Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
128.381 |
|
C1 |
C2 |
O7 |
108.864 |
|
O3 |
C2 |
O7 |
122.756 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
109.418 |
|
C2 |
C1 |
H5 |
109.598 |
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C2 |
C1 |
H6 |
109.598 |
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C2 |
O7 |
H8 |
106.440 |
|
H4 |
C1 |
H5 |
110.283 |
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H4 |
C1 |
H6 |
110.283 |
|
H5 |
C1 |
H6 |
107.637 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.