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Geometry for CH3CHO (Acetaldehyde) 1A' CS

1910171554
InChI=1S/C2H4O/c1-2-3/h2H,1H3 INChIKey=IKHGUXGNUITLKF-UHFFFAOYSA-N

wB97X-D/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4593 0.0000   0.2228 0.4017 0.0000
C2 -0.9274 -0.7175 0.0000   -1.1590 -0.1777 0.0000
O3 1.1980 0.3851 0.0000   1.2344 -0.2442 0.0000
H4 -0.4958 1.4512 0.0000   0.2702 1.5096 0.0000
H5 -0.3705 -1.6509 0.0000   -1.1246 -1.2641 0.0000
H6 -1.5766 -0.6659 0.8766   -1.7017 0.1823 0.8766
H7 -1.5766 -0.6659 -0.8766   -1.7017 0.1823 -0.8766
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C1 1.4983 1.2003 1.1089 2.1425 2.1260 2.1260
C2 1.4983 2.3943 2.2113 1.0869 1.0920 1.0920
O3 1.2003 2.3943 2.0014 2.5701 3.0937 3.0937
H4 1.1089 2.2113 2.0014 3.1047 2.5335 2.5335
H5 2.1425 1.0869 2.5701 3.1047 1.7870 1.7870
H6 2.1260 1.0920 3.0937 2.5335 1.7870 1.7531
H7 2.1260 1.0920 3.0937 2.5335 1.7870 1.7531
Maximum atom distance is 3.1047Å 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 124.693
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.938 C1 C2 H6 109.319
C1 C2 H7 109.319 C2 C1 H4 115.203
O3 C1 H4 120.104 H5 C2 H6 110.195
H5 C2 H7 110.195 H6 C2 H7 106.778

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.