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 CH3COOH (Acetic acid) 1A' CS

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

HF/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0209 -0.9431 0.0000   -1.3890 0.0482 0.0000
C2 0.0000 0.1554 0.0000   0.1015 -0.1178 0.0000
O3 0.2348 1.3135 0.0000   0.6794 -1.1484 0.0000
H4 2.0106 -0.5172 0.0000   -1.8609 -0.9204 0.0000
H5 0.8810 -1.5662 0.8739   -1.6896 0.6116 0.8739
H6 0.8810 -1.5662 -0.8739   -1.6896 0.6116 -0.8739
O7 -1.2418 -0.3182 0.0000   0.7332 1.0515 0.0000
H8 -1.8417 0.4126 0.0000   1.6647 0.8894 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 O7 H8
C1 1.4997 2.3897 1.0774 1.0824 1.0824 2.3474 3.1674
C2 1.4997 1.1816 2.1201 2.1222 2.1222 1.3290 1.8596
O3 2.3897 1.1816 2.5505 3.0780 3.0780 2.2006 2.2635
H4 1.0774 2.1201 2.5505 1.7721 1.7721 3.2585 3.9629
H5 1.0824 2.1222 3.0780 1.7721 1.7479 2.6129 3.4774
H6 1.0824 2.1222 3.0780 1.7721 1.7479 2.6129 3.4774
O7 2.3474 1.3290 2.2006 3.2585 2.6129 2.6129 0.9455
H8 3.1674 1.8596 2.2635 3.9629 3.4774 3.4774 0.9455
Maximum atom distance is 3.9629Å 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 125.639 C1 C2 O7 112.025
O3 C2 O7 122.336
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 109.616 C2 C1 H5 109.490
C2 C1 H6 109.490 C2 O7 H8 108.505
H4 C1 H5 110.262 H4 C1 H6 110.262
H5 C1 H6 107.691

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