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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
HSEh1PBE/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4598 |
0.0000 |
|
0.2228 |
0.4023 |
0.0000 |
C2 |
-0.9275 |
-0.7167 |
0.0000 |
|
-1.1586 |
-0.1777 |
0.0000 |
O3 |
1.1984 |
0.3849 |
0.0000 |
|
1.2349 |
-0.2439 |
0.0000 |
H4 |
-0.5021 |
1.4538 |
0.0000 |
|
0.2651 |
1.5151 |
0.0000 |
H5 |
-0.3604 |
-1.6475 |
0.0000 |
|
-1.1134 |
-1.2666 |
0.0000 |
H6 |
-1.5802 |
-0.6721 |
0.8785 |
|
-1.7080 |
0.1776 |
0.8785 |
H7 |
-1.5802 |
-0.6721 |
-0.8785 |
|
-1.7080 |
0.1776 |
-0.8785 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.4982 |
1.2008 |
1.1136 |
2.1379 |
2.1331 |
2.1331 |
C2 |
1.4982 |
| 2.3944 |
2.2118 |
1.0899 |
1.0954 |
1.0954 |
O3 |
1.2008 |
2.3944 |
| 2.0086 |
2.5614 |
3.1000 |
3.1000 |
H4 |
1.1136 |
2.2118 |
2.0086 |
| 3.1046 |
2.5404 |
2.5404 |
H5 |
2.1379 |
1.0899 |
2.5614 |
3.1046 |
| 1.7920 |
1.7920 |
H6 |
2.1331 |
1.0954 |
3.1000 |
2.5404 |
1.7920 |
| 1.7571 |
H7 |
2.1331 |
1.0954 |
3.1000 |
2.5404 |
1.7920 |
1.7571 |
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Maximum atom distance is 3.1046Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
124.672 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
110.399 |
|
C1 |
C2 |
H6 |
109.688 |
C1 |
C2 |
H7 |
109.688 |
|
C2 |
C1 |
H4 |
114.951 |
O3 |
C1 |
H4 |
120.377 |
|
H5 |
C2 |
H6 |
110.171 |
H5 |
C2 |
H7 |
110.171 |
|
H6 |
C2 |
H7 |
106.650 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.