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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
MP2/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2006 |
-0.8004 |
0.0000 |
|
-1.4427 |
-0.0262 |
0.0000 |
| C2 |
0.0000 |
0.1609 |
0.0000 |
|
0.0916 |
-0.1322 |
0.0000 |
| O3 |
0.0224 |
1.4283 |
0.0000 |
|
0.7953 |
-1.1866 |
0.0000 |
| H4 |
2.1353 |
-0.2109 |
0.0000 |
|
-1.8751 |
-1.0432 |
0.0000 |
| H5 |
1.1549 |
-1.4489 |
0.8971 |
|
-1.7746 |
0.5328 |
0.8971 |
| H6 |
1.1549 |
-1.4489 |
-0.8971 |
|
-1.7746 |
0.5328 |
-0.8971 |
| O7 |
-1.2284 |
-0.5672 |
0.0000 |
|
0.6864 |
1.1660 |
0.0000 |
| H8 |
-2.0006 |
0.0566 |
0.0000 |
|
1.6764 |
1.0932 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
O7 |
H8 |
| C1 |
|
1.5380 |
2.5210 |
1.1051 |
1.1079 |
1.1079 |
2.4402 |
3.3139 |
| C2 |
1.5380 |
|
1.2677 |
2.1675 |
2.1748 |
2.1748 |
1.4280 |
2.0033 |
| O3 |
2.5210 |
1.2677 |
| 2.6743 |
3.2196 |
3.2196 |
2.3552 |
2.4442 |
| H4 |
1.1051 |
2.1675 |
2.6743 |
| 1.8162 |
1.8162 |
3.3826 |
4.1446 |
| H5 |
1.1079 |
2.1748 |
3.2196 |
1.8162 |
| 1.7941 |
2.6949 |
3.6094 |
| H6 |
1.1079 |
2.1748 |
3.2196 |
1.8162 |
1.7941 |
| 2.6949 |
3.6094 |
| O7 |
2.4402 |
1.4280 |
2.3552 |
3.3826 |
2.6949 |
2.6949 |
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0.9926 |
| H8 |
3.3139 |
2.0033 |
2.4442 |
4.1446 |
3.6094 |
3.6094 |
0.9926 |
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Maximum atom distance is 4.1446Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
127.670 |
|
C1 |
C2 |
O7 |
110.664 |
|
O3 |
C2 |
O7 |
121.666 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
109.080 |
|
C2 |
C1 |
H5 |
109.489 |
|
C2 |
C1 |
H6 |
109.489 |
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C2 |
O7 |
H8 |
110.413 |
|
H4 |
C1 |
H5 |
110.313 |
|
H4 |
C1 |
H6 |
110.313 |
|
H5 |
C1 |
H6 |
108.140 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.