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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
Maximum atom distance is 3.1249Å 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 124.877
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.