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Geometry for CH3COOH (Acetic acid) 1A' CS

1910171554
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) INChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-N

B3LYPultrafine/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0705 -0.9057 0.0000   -1.4022 -0.0089 0.0000
C2 0.0000 0.1531 0.0000   0.0996 -0.1162 0.0000
O3 0.1811 1.3521 0.0000   0.7423 -1.1445 0.0000
H4 2.0513 -0.4318 0.0000   -1.8386 -1.0070 0.0000
H5 0.9617 -1.5445 0.8818   -1.7353 0.5469 0.8818
H6 0.9617 -1.5445 -0.8818   -1.7353 0.5469 -0.8818
O7 -1.2460 -0.3910 0.0000   0.6917 1.1076 0.0000
H8 -1.8789 0.3472 0.0000   1.6526 0.9591 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 O7 H8
C1 1.5056 2.4266 1.0893 1.0943 1.0943 2.3729 3.2045
C2 1.5056 1.2127 2.1331 2.1411 2.1411 1.3596 1.8889
O3 2.4266 1.2127 2.5846 3.1269 3.1269 2.2528 2.2921
H4 1.0893 2.1331 2.5846 1.7896 1.7896 3.2975 4.0067
H5 1.0943 2.1411 3.1269 1.7896 1.7636 2.6424 3.5250
H6 1.0943 2.1411 3.1269 1.7896 1.7636 2.6424 3.5250
O7 2.3729 1.3596 2.2528 3.2975 2.6424 2.6424 0.9724
H8 3.2045 1.8889 2.2921 4.0067 3.5250 3.5250 0.9724
Maximum atom distance is 4.0067Å between atoms H4 and H8.
picture of Acetic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 126.095 C1 C2 O7 111.727
O3 C2 O7 122.179
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 109.529 C2 C1 H5 109.870
C2 C1 H6 109.870 C2 O7 H8 107.025
H4 C1 H5 110.084 H4 C1 H6 110.084
H5 C1 H6 107.377

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