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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-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1952 |
-0.7935 |
0.0000 |
|
-1.4199 |
-0.2052 |
0.0000 |
| C2 |
0.0000 |
0.1584 |
0.0000 |
|
0.1056 |
-0.1181 |
0.0000 |
| O3 |
0.0261 |
1.4200 |
0.0000 |
|
0.9271 |
-1.0759 |
0.0000 |
| H4 |
2.1194 |
-0.2030 |
0.0000 |
|
-1.7152 |
-1.2613 |
0.0000 |
| H5 |
1.1549 |
-1.4377 |
0.8907 |
|
-1.8192 |
0.3019 |
0.8907 |
| H6 |
1.1549 |
-1.4377 |
-0.8907 |
|
-1.8192 |
0.3019 |
-0.8907 |
| O7 |
-1.2272 |
-0.5664 |
0.0000 |
|
0.5372 |
1.2402 |
0.0000 |
| H8 |
-1.9918 |
0.0607 |
0.0000 |
|
1.5252 |
1.2824 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
O7 |
H8 |
| C1 |
|
1.5280 |
2.5033 |
1.0967 |
1.1000 |
1.1000 |
2.4330 |
3.2995 |
| C2 |
1.5280 |
|
1.2618 |
2.1500 |
2.1621 |
2.1621 |
1.4253 |
1.9942 |
| O3 |
2.5033 |
1.2618 |
| 2.6488 |
3.1990 |
3.1990 |
2.3487 |
2.4330 |
| H4 |
1.0967 |
2.1500 |
2.6488 |
| 1.8022 |
1.8022 |
3.3662 |
4.1196 |
| H5 |
1.1000 |
2.1621 |
3.1990 |
1.8022 |
| 1.7814 |
2.6882 |
3.5972 |
| H6 |
1.1000 |
2.1621 |
3.1990 |
1.8022 |
1.7814 |
| 2.6882 |
3.5972 |
| O7 |
2.4330 |
1.4253 |
2.3487 |
3.3662 |
2.6882 |
2.6882 |
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0.9889 |
| H8 |
3.2995 |
1.9942 |
2.4330 |
4.1196 |
3.5972 |
3.5972 |
0.9889 |
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Maximum atom distance is 4.1196Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
127.352 |
|
C1 |
C2 |
O7 |
110.893 |
|
O3 |
C2 |
O7 |
121.755 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
108.888 |
|
C2 |
C1 |
H5 |
109.644 |
|
C2 |
C1 |
H6 |
109.644 |
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C2 |
O7 |
H8 |
110.072 |
|
H4 |
C1 |
H5 |
110.257 |
|
H4 |
C1 |
H6 |
110.257 |
|
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.