return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CHO (Acetaldehyde) 1A' CS

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

CCD/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4656 0.0000   0.2265 0.4068 0.0000
C2 -0.9328 -0.7211 0.0000   -1.1658 -0.1762 0.0000
O3 1.2015 0.3864 0.0000   1.2377 -0.2470 0.0000
H4 -0.4918 1.4625 0.0000   0.2818 1.5170 0.0000
H5 -0.3569 -1.6493 0.0000   -1.1142 -1.2673 0.0000
H6 -1.5832 -0.6856 0.8827   -1.7167 0.1712 0.8827
H7 -1.5832 -0.6856 -0.8827   -1.7167 0.1712 -0.8827
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C1 1.5095 1.2041 1.1116 2.1448 2.1473 2.1473
C2 1.5095 2.4046 2.2277 1.0923 1.0970 1.0970
O3 1.2041 2.4046 2.0064 2.5637 3.1117 3.1117
H4 1.1116 2.2277 2.0064 3.1147 2.5660 2.5660
H5 2.1448 1.0923 2.5637 3.1147 1.7921 1.7921
H6 2.1473 1.0970 3.1117 2.5660 1.7921 1.7654
H7 2.1473 1.0970 3.1117 2.5660 1.7921 1.7654
Maximum atom distance is 3.1147Å 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 124.395
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.010 C1 C2 H6 109.931
C1 C2 H7 109.931 C2 C1 H4 115.571
O3 C1 H4 120.034 H5 C2 H6 109.885
H5 C2 H7 109.885 H6 C2 H7 107.155

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