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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
Maximum atom distance is 3.1046Å between atoms H4 and H5.
picture of Acetaldehyde
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 O3 124.672
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.