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Geometry for CH3CHO (Acetaldehyde) 1A' CS

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

B3PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4607 0.0000   0.2245 0.4023 0.0000
C2 -0.9279 -0.7219 0.0000   -1.1620 -0.1781 0.0000
O3 1.2008 0.3907 0.0000   1.2389 -0.2441 0.0000
H4 -0.5126 1.4513 0.0000   0.2598 1.5170 0.0000
H5 -0.3617 -1.6547 0.0000   -1.1224 -1.2686 0.0000
H6 -1.5824 -0.6775 0.8788   -1.7119 0.1797 0.8788
H7 -1.5824 -0.6775 -0.8788   -1.7119 0.1797 -0.8788
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C1 1.5031 1.2028 1.1153 2.1461 2.1382 2.1382
C2 1.5031 2.4019 2.2125 1.0912 1.0967 1.0967
O3 1.2028 2.4019 2.0150 2.5740 3.1080 3.1080
H4 1.1153 2.2125 2.0150 3.1096 2.5394 2.5394
H5 2.1461 1.0912 2.5740 3.1096 1.7937 1.7937
H6 2.1382 1.0967 3.1080 2.5394 1.7937 1.7576
H7 2.1382 1.0967 3.1080 2.5394 1.7937 1.7576
Maximum atom distance is 3.1096Å 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 124.783
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.629 C1 C2 H6 109.669
C1 C2 H7 109.669 C2 C1 H4 114.523
O3 C1 H4 120.694 H5 C2 H6 110.135
H5 C2 H7 110.135 H6 C2 H7 106.519

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