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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
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4632 |
0.0000 |
|
0.2213 |
0.4069 |
0.0000 |
| C2 |
-0.9413 |
-0.7180 |
0.0000 |
|
-1.1700 |
-0.1810 |
0.0000 |
| O3 |
1.2174 |
0.3832 |
0.0000 |
|
1.2525 |
-0.2450 |
0.0000 |
| H4 |
-0.5093 |
1.4670 |
0.0000 |
|
0.2534 |
1.5321 |
0.0000 |
| H5 |
-0.3773 |
-1.6624 |
0.0000 |
|
-1.1257 |
-1.2802 |
0.0000 |
| H6 |
-1.6022 |
-0.6706 |
0.8855 |
|
-1.7279 |
0.1764 |
0.8855 |
| H7 |
-1.6022 |
-0.6706 |
-0.8855 |
|
-1.7279 |
0.1764 |
-0.8855 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5104 |
1.2200 |
1.1256 |
2.1588 |
2.1533 |
2.1533 |
| C2 |
1.5104 |
| 2.4233 |
2.2272 |
1.1001 |
1.1059 |
1.1059 |
| O3 |
1.2200 |
2.4233 |
| 2.0387 |
2.5937 |
3.1376 |
3.1376 |
| H4 |
1.1256 |
2.2272 |
2.0387 |
| 3.1322 |
2.5588 |
2.5588 |
| H5 |
2.1588 |
1.1001 |
2.5937 |
3.1322 |
| 1.8079 |
1.8079 |
| H6 |
2.1533 |
1.1059 |
3.1376 |
2.5588 |
1.8079 |
| 1.7709 |
| H7 |
2.1533 |
1.1059 |
3.1376 |
2.5588 |
1.8079 |
1.7709 |
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Maximum atom distance is 3.1376Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
124.792 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.599 |
|
C1 |
C2 |
H6 |
109.813 |
|
C1 |
C2 |
H7 |
109.813 |
|
C2 |
C1 |
H4 |
114.543 |
|
O3 |
C1 |
H4 |
120.665 |
|
H5 |
C2 |
H6 |
110.072 |
|
H5 |
C2 |
H7 |
110.072 |
|
H6 |
C2 |
H7 |
106.384 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.