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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
B3LYPultrafine/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0705 |
-0.9057 |
0.0000 |
|
-1.4022 |
-0.0089 |
0.0000 |
| C2 |
0.0000 |
0.1531 |
0.0000 |
|
0.0996 |
-0.1162 |
0.0000 |
| O3 |
0.1811 |
1.3521 |
0.0000 |
|
0.7423 |
-1.1445 |
0.0000 |
| H4 |
2.0513 |
-0.4318 |
0.0000 |
|
-1.8386 |
-1.0070 |
0.0000 |
| H5 |
0.9617 |
-1.5445 |
0.8818 |
|
-1.7353 |
0.5469 |
0.8818 |
| H6 |
0.9617 |
-1.5445 |
-0.8818 |
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-1.7353 |
0.5469 |
-0.8818 |
| O7 |
-1.2460 |
-0.3910 |
0.0000 |
|
0.6917 |
1.1076 |
0.0000 |
| H8 |
-1.8789 |
0.3472 |
0.0000 |
|
1.6526 |
0.9591 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
O7 |
H8 |
| C1 |
|
1.5056 |
2.4266 |
1.0893 |
1.0943 |
1.0943 |
2.3729 |
3.2045 |
| C2 |
1.5056 |
|
1.2127 |
2.1331 |
2.1411 |
2.1411 |
1.3596 |
1.8889 |
| O3 |
2.4266 |
1.2127 |
| 2.5846 |
3.1269 |
3.1269 |
2.2528 |
2.2921 |
| H4 |
1.0893 |
2.1331 |
2.5846 |
| 1.7896 |
1.7896 |
3.2975 |
4.0067 |
| H5 |
1.0943 |
2.1411 |
3.1269 |
1.7896 |
| 1.7636 |
2.6424 |
3.5250 |
| H6 |
1.0943 |
2.1411 |
3.1269 |
1.7896 |
1.7636 |
| 2.6424 |
3.5250 |
| O7 |
2.3729 |
1.3596 |
2.2528 |
3.2975 |
2.6424 |
2.6424 |
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0.9724 |
| H8 |
3.2045 |
1.8889 |
2.2921 |
4.0067 |
3.5250 |
3.5250 |
0.9724 |
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Maximum atom distance is 4.0067Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
126.095 |
|
C1 |
C2 |
O7 |
111.727 |
|
O3 |
C2 |
O7 |
122.179 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
109.529 |
|
C2 |
C1 |
H5 |
109.870 |
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C2 |
C1 |
H6 |
109.870 |
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C2 |
O7 |
H8 |
107.025 |
|
H4 |
C1 |
H5 |
110.084 |
|
H4 |
C1 |
H6 |
110.084 |
|
H5 |
C1 |
H6 |
107.377 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.