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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/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.0723 |
-0.8930 |
0.0000 |
|
1.3954 |
-0.0103 |
0.0000 |
C2 |
0.0000 |
0.1557 |
0.0000 |
|
-0.0987 |
0.1204 |
0.0000 |
O3 |
0.1688 |
1.3533 |
0.0000 |
|
-0.7278 |
1.1534 |
0.0000 |
H4 |
2.0455 |
-0.4136 |
0.0000 |
|
1.8437 |
0.9776 |
0.0000 |
H5 |
0.9659 |
-1.5250 |
0.8801 |
|
1.7140 |
-0.5665 |
0.8801 |
H6 |
0.9659 |
-1.5250 |
-0.8801 |
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1.7140 |
-0.5665 |
-0.8801 |
O7 |
-1.2370 |
-0.4086 |
0.0000 |
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-0.6972 |
-1.1005 |
0.0000 |
H8 |
-1.8659 |
0.3299 |
0.0000 |
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-1.6518 |
-0.9284 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
O7 |
H8 |
C1 |
|
1.4999 |
2.4212 |
1.0848 |
1.0888 |
1.0888 |
2.3596 |
3.1826 |
C2 |
1.4999 |
|
1.2095 |
2.1232 |
2.1289 |
2.1289 |
1.3596 |
1.8740 |
O3 |
2.4212 |
1.2095 |
| 2.5775 |
3.1137 |
3.1137 |
2.2541 |
2.2776 |
H4 |
1.0848 |
2.1232 |
2.5775 |
| 1.7820 |
1.7820 |
3.2825 |
3.9814 |
H5 |
1.0888 |
2.1289 |
3.1137 |
1.7820 |
| 1.7602 |
2.6218 |
3.4978 |
H6 |
1.0888 |
2.1289 |
3.1137 |
1.7820 |
1.7602 |
| 2.6218 |
3.4978 |
O7 |
2.3596 |
1.3596 |
2.2541 |
3.2825 |
2.6218 |
2.6218 |
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0.9700 |
H8 |
3.1826 |
1.8740 |
2.2776 |
3.9814 |
3.4978 |
3.4978 |
0.9700 |
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Maximum atom distance is 3.9814Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
126.336 |
|
C1 |
C2 |
O7 |
111.119 |
O3 |
C2 |
O7 |
122.545 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
109.412 |
|
C2 |
C1 |
H5 |
109.633 |
C2 |
C1 |
H6 |
109.633 |
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C2 |
O7 |
H8 |
105.896 |
H4 |
C1 |
H5 |
110.136 |
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H4 |
C1 |
H6 |
110.136 |
H5 |
C1 |
H6 |
107.871 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.