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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 CH3CHO (Acetaldehyde)
1A' CS
1910171554
InChI=1S/C2H4O/c1-2-3/h2H,1H3 INChIKey=IKHGUXGNUITLKF-UHFFFAOYSA-N
MP2/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4636 |
0.0000 |
|
-0.2181 |
-0.4092 |
0.0000 |
C2 |
-0.9405 |
-0.7122 |
0.0000 |
|
1.1650 |
0.1861 |
0.0000 |
O3 |
1.2104 |
0.3762 |
0.0000 |
|
-1.2451 |
0.2374 |
0.0000 |
H4 |
-0.4869 |
1.4618 |
0.0000 |
|
-0.2579 |
-1.5190 |
0.0000 |
H5 |
-0.3747 |
-1.6434 |
0.0000 |
|
1.1036 |
1.2740 |
0.0000 |
H6 |
-1.5893 |
-0.6683 |
0.8802 |
|
1.7168 |
-0.1579 |
0.8802 |
H7 |
-1.5893 |
-0.6683 |
-0.8802 |
|
1.7168 |
-0.1579 |
-0.8802 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.5057 |
1.2136 |
1.1105 |
2.1401 |
2.1405 |
2.1405 |
C2 |
1.5057 |
| 2.4106 |
2.2208 |
1.0896 |
1.0943 |
1.0943 |
O3 |
1.2136 |
2.4106 |
| 2.0148 |
2.5673 |
3.1151 |
3.1151 |
H4 |
1.1105 |
2.2208 |
2.0148 |
| 3.1072 |
2.5548 |
2.5548 |
H5 |
2.1401 |
1.0896 |
2.5673 |
3.1072 |
| 1.7891 |
1.7891 |
H6 |
2.1405 |
1.0943 |
3.1151 |
2.5548 |
1.7891 |
| 1.7603 |
H7 |
2.1405 |
1.0943 |
3.1151 |
2.5548 |
1.7891 |
1.7603 |
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Maximum atom distance is 3.1151Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
124.521 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
110.059 |
|
C1 |
C2 |
H6 |
109.814 |
C1 |
C2 |
H7 |
109.814 |
|
C2 |
C1 |
H4 |
115.343 |
O3 |
C1 |
H4 |
120.136 |
|
H5 |
C2 |
H6 |
110.011 |
H5 |
C2 |
H7 |
110.011 |
|
H6 |
C2 |
H7 |
107.083 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.