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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
HF/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0209 |
-0.9431 |
0.0000 |
|
-1.3890 |
0.0482 |
0.0000 |
| C2 |
0.0000 |
0.1554 |
0.0000 |
|
0.1015 |
-0.1178 |
0.0000 |
| O3 |
0.2348 |
1.3135 |
0.0000 |
|
0.6794 |
-1.1484 |
0.0000 |
| H4 |
2.0106 |
-0.5172 |
0.0000 |
|
-1.8609 |
-0.9204 |
0.0000 |
| H5 |
0.8810 |
-1.5662 |
0.8739 |
|
-1.6896 |
0.6116 |
0.8739 |
| H6 |
0.8810 |
-1.5662 |
-0.8739 |
|
-1.6896 |
0.6116 |
-0.8739 |
| O7 |
-1.2418 |
-0.3182 |
0.0000 |
|
0.7332 |
1.0515 |
0.0000 |
| H8 |
-1.8417 |
0.4126 |
0.0000 |
|
1.6647 |
0.8894 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
O7 |
H8 |
| C1 |
|
1.4997 |
2.3897 |
1.0774 |
1.0824 |
1.0824 |
2.3474 |
3.1674 |
| C2 |
1.4997 |
|
1.1816 |
2.1201 |
2.1222 |
2.1222 |
1.3290 |
1.8596 |
| O3 |
2.3897 |
1.1816 |
| 2.5505 |
3.0780 |
3.0780 |
2.2006 |
2.2635 |
| H4 |
1.0774 |
2.1201 |
2.5505 |
| 1.7721 |
1.7721 |
3.2585 |
3.9629 |
| H5 |
1.0824 |
2.1222 |
3.0780 |
1.7721 |
| 1.7479 |
2.6129 |
3.4774 |
| H6 |
1.0824 |
2.1222 |
3.0780 |
1.7721 |
1.7479 |
| 2.6129 |
3.4774 |
| O7 |
2.3474 |
1.3290 |
2.2006 |
3.2585 |
2.6129 |
2.6129 |
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0.9455 |
| H8 |
3.1674 |
1.8596 |
2.2635 |
3.9629 |
3.4774 |
3.4774 |
0.9455 |
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Maximum atom distance is 3.9629Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
125.639 |
|
C1 |
C2 |
O7 |
112.025 |
|
O3 |
C2 |
O7 |
122.336 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
109.616 |
|
C2 |
C1 |
H5 |
109.490 |
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C2 |
C1 |
H6 |
109.490 |
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C2 |
O7 |
H8 |
108.505 |
|
H4 |
C1 |
H5 |
110.262 |
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H4 |
C1 |
H6 |
110.262 |
|
H5 |
C1 |
H6 |
107.691 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.