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Geometry for CH3CHO (Acetaldehyde) 1A' CS

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

CCSD/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4661 0.0000   -0.2254 -0.4080 0.0000
C2 -0.9345 -0.7224 0.0000   1.1673 0.1803 0.0000
O3 1.2039 0.3861 0.0000   -1.2405 0.2443 0.0000
H4 -0.4999 1.4585 0.0000   -0.2678 -1.5184 0.0000
H5 -0.3595 -1.6510 0.0000   1.1131 1.2712 0.0000
H6 -1.5824 -0.6796 0.8840   1.7137 -0.1705 0.8840
H7 -1.5824 -0.6796 -0.8840   1.7137 -0.1705 -0.8840
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C1 1.5119 1.2066 1.1112 2.1474 2.1443 2.1443
C2 1.5119 2.4086 2.2238 1.0923 1.0969 1.0969
O3 1.2066 2.4086 2.0132 2.5679 3.1114 3.1114
H4 1.1112 2.2238 2.0132 3.1127 2.5544 2.5544
H5 2.1474 1.0923 2.5679 3.1127 1.7947 1.7947
H6 2.1443 1.0969 3.1114 2.5544 1.7947 1.7680
H7 2.1443 1.0969 3.1114 2.5544 1.7947 1.7680
Maximum atom distance is 3.1127Å 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 124.377
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.056 C1 C2 H6 109.539
C1 C2 H7 109.539 C2 C1 H4 115.086
O3 C1 H4 120.538 H5 C2 H6 110.130
H5 C2 H7 110.130 H6 C2 H7 107.402

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