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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
B3PW91/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.1398 |
-0.8162 |
0.0000 |
|
-1.3973 |
-0.1132 |
0.0000 |
C2 |
0.0000 |
0.1658 |
0.0000 |
|
0.1071 |
-0.1265 |
0.0000 |
O3 |
0.0594 |
1.3879 |
0.0000 |
|
0.8512 |
-1.0978 |
0.0000 |
H4 |
2.0867 |
-0.2765 |
0.0000 |
|
-1.7715 |
-1.1369 |
0.0000 |
H5 |
1.0688 |
-1.4595 |
0.8834 |
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-1.7587 |
0.4237 |
0.8834 |
H6 |
1.0688 |
-1.4595 |
-0.8834 |
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-1.7587 |
0.4237 |
-0.8834 |
O7 |
-1.2000 |
-0.5192 |
0.0000 |
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0.5807 |
1.1715 |
0.0000 |
H8 |
-1.9379 |
0.1485 |
0.0000 |
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1.5753 |
1.1385 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
O7 |
H8 |
C1 |
|
1.5045 |
2.4547 |
1.0900 |
1.0951 |
1.0951 |
2.3586 |
3.2254 |
C2 |
1.5045 |
|
1.2236 |
2.1331 |
2.1364 |
2.1364 |
1.3817 |
1.9380 |
O3 |
2.4547 |
1.2236 |
| 2.6231 |
3.1476 |
3.1476 |
2.2854 |
2.3506 |
H4 |
1.0900 |
2.1331 |
2.6231 |
| 1.7933 |
1.7933 |
3.2957 |
4.0470 |
H5 |
1.0951 |
2.1364 |
3.1476 |
1.7933 |
| 1.7668 |
2.6100 |
3.5223 |
H6 |
1.0951 |
2.1364 |
3.1476 |
1.7933 |
1.7668 |
| 2.6100 |
3.5223 |
O7 |
2.3586 |
1.3817 |
2.2854 |
3.2957 |
2.6100 |
2.6100 |
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0.9952 |
H8 |
3.2254 |
1.9380 |
2.3506 |
4.0470 |
3.5223 |
3.5223 |
0.9952 |
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Maximum atom distance is 4.0470Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
127.966 |
|
C1 |
C2 |
O7 |
109.534 |
O3 |
C2 |
O7 |
122.500 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
109.571 |
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C2 |
C1 |
H5 |
109.533 |
C2 |
C1 |
H6 |
109.533 |
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C2 |
O7 |
H8 |
108.141 |
H4 |
C1 |
H5 |
110.313 |
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H4 |
C1 |
H6 |
110.313 |
H5 |
C1 |
H6 |
107.549 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.