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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
Maximum atom distance is 3.1376Å between atoms O3 and H6.
picture of Acetaldehyde
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.