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Geometry for CH3CHO (Acetaldehyde) 1A' CS

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

HF/daug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4609 0.0000   0.2291 0.4000 0.0000
C2 -0.9188 -0.7278 0.0000   -1.1590 -0.1748 0.0000
O3 1.1864 0.3970 0.0000   1.2268 -0.2454 0.0000
H4 -0.4991 1.4442 0.0000   0.2849 1.5012 0.0000
H5 -0.3498 -1.6534 0.0000   -1.1255 -1.2607 0.0000
H6 -1.5649 -0.6826 0.8790   -1.6972 0.1857 0.8790
H7 -1.5649 -0.6826 -0.8790   -1.6972 0.1857 -0.8790
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C1 1.5024 1.1881 1.1026 2.1431 2.1282 2.1282
C2 1.5024 2.3868 2.2122 1.0864 1.0919 1.0919
O3 1.1881 2.3868 1.9843 2.5620 3.0835 3.0835
H4 1.1026 2.2122 1.9843 3.1011 2.5361 2.5361
H5 2.1431 1.0864 2.5620 3.1011 1.7865 1.7865
H6 2.1282 1.0919 3.0835 2.5361 1.7865 1.7580
H7 2.1282 1.0919 3.0835 2.5361 1.7865 1.7580
Maximum atom distance is 3.1011Å 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 124.612
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.722 C1 C2 H6 109.212
C1 C2 H7 109.212 C2 C1 H4 115.389
O3 C1 H4 119.999 H5 C2 H6 110.196
H5 C2 H7 110.196 H6 C2 H7 107.228

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