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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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4598 |
0.0000 |
|
0.2205 |
0.4035 |
0.0000 |
| C2 |
-0.9353 |
-0.7171 |
0.0000 |
|
-1.1646 |
-0.1807 |
0.0000 |
| O3 |
1.2108 |
0.3837 |
0.0000 |
|
1.2465 |
-0.2440 |
0.0000 |
| H4 |
-0.5068 |
1.4616 |
0.0000 |
|
0.2562 |
1.5256 |
0.0000 |
| H5 |
-0.3784 |
-1.6606 |
0.0000 |
|
-1.1285 |
-1.2757 |
0.0000 |
| H6 |
-1.5946 |
-0.6635 |
0.8811 |
|
-1.7175 |
0.1825 |
0.8811 |
| H7 |
-1.5946 |
-0.6635 |
-0.8811 |
|
-1.7175 |
0.1825 |
-0.8811 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5033 |
1.2132 |
1.1227 |
2.1540 |
2.1404 |
2.1404 |
| C2 |
1.5033 |
| 2.4119 |
2.2204 |
1.0956 |
1.1018 |
1.1018 |
| O3 |
1.2132 |
2.4119 |
| 2.0278 |
2.5894 |
3.1215 |
3.1215 |
| H4 |
1.1227 |
2.2204 |
2.0278 |
| 3.1249 |
2.5448 |
2.5448 |
| H5 |
2.1540 |
1.0956 |
2.5894 |
3.1249 |
| 1.8027 |
1.8027 |
| H6 |
2.1404 |
1.1018 |
3.1215 |
2.5448 |
1.8027 |
| 1.7621 |
| H7 |
2.1404 |
1.1018 |
3.1215 |
2.5448 |
1.8027 |
1.7621 |
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Maximum atom distance is 3.1249Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
124.877 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.975 |
|
C1 |
C2 |
H6 |
109.529 |
|
C1 |
C2 |
H7 |
109.529 |
|
C2 |
C1 |
H4 |
114.689 |
|
O3 |
C1 |
H4 |
120.434 |
|
H5 |
C2 |
H6 |
110.246 |
|
H5 |
C2 |
H7 |
110.246 |
|
H6 |
C2 |
H7 |
106.200 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.