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Geometry for CH3CHO (Acetaldehyde) 1A' CS

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

PBE1PBE/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4591 0.0000   0.2190 0.4034 0.0000
C2 -0.9330 -0.7112 0.0000   -1.1593 -0.1799 0.0000
O3 1.2051 0.3765 0.0000   1.2387 -0.2441 0.0000
H4 -0.4904 1.4634 0.0000   0.2673 1.5200 0.0000
H5 -0.3755 -1.6540 0.0000   -1.1191 -1.2745 0.0000
H6 -1.5885 -0.6541 0.8824   -1.7082 0.1831 0.8824
H7 -1.5885 -0.6541 -0.8824   -1.7082 0.1831 -0.8824
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C1 1.4967 1.2080 1.1176 2.1462 2.1310 2.1310
C2 1.4967 2.3989 2.2192 1.0953 1.1007 1.1007
O3 1.2080 2.3989 2.0140 2.5732 3.1057 3.1057
H4 1.1176 2.2192 2.0140 3.1195 2.5433 2.5433
H5 2.1462 1.0953 2.5732 3.1195 1.8028 1.8028
H6 2.1310 1.1007 3.1057 2.5433 1.8028 1.7648
H7 2.1310 1.1007 3.1057 2.5433 1.8028 1.7648
Maximum atom distance is 3.1195Å 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 124.643
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.836 C1 C2 H6 109.310
C1 C2 H7 109.310 C2 C1 H4 115.411
O3 C1 H4 119.946 H5 C2 H6 110.354
H5 C2 H7 110.354 H6 C2 H7 106.576

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