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Geometry for HOCH2COOH (Hydroxyacetic acid) 1A CS

1910171554
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) INChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-N

CCSD(T)/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6045 -0.8720 0.0000   -0.9709 -0.4279 0.0000
C2 0.0000 0.5244 0.0000   0.5148 -0.0996 0.0000
O3 -0.9369 1.4959 0.0000   1.2907 -1.2039 0.0000
O4 1.1993 0.7296 0.0000   0.9441 1.0389 0.0000
O5 0.4066 -1.8496 0.0000   -1.7387 0.7504 0.0000
H6 -1.2591 -0.9579 0.8920   -1.1796 -1.0543 0.8920
H7 -1.2591 -0.9579 -0.8920   -1.1796 -1.0543 -0.8920
H8 1.2351 -1.3406 0.0000   -1.0816 1.4672 0.0000
H9 -0.4419 2.3352 0.0000   2.2088 -0.8773 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C1 1.5216 2.3911 2.4122 1.4064 1.1098 1.1098 1.8983 3.2113
C2 1.5216 1.3496 1.2167 2.4085 2.1396 2.1396 2.2368 1.8640
O3 2.3911 1.3496 2.2694 3.6051 2.6307 2.6307 3.5725 0.9744
O4 2.4122 1.2167 2.2694 2.6983 3.1124 3.1124 2.0705 2.2960
O5 1.4064 2.4085 3.6051 2.6983 2.0893 2.0893 0.9724 4.2700
H6 1.1098 2.1396 2.6307 3.1124 2.0893 1.7840 2.6764 3.5083
H7 1.1098 2.1396 2.6307 3.1124 2.0893 1.7840 2.6764 3.5083
H8 1.8983 2.2368 3.5725 2.0705 0.9724 2.6764 2.6764 4.0402
H9 3.2113 1.8640 0.9744 2.2960 4.2700 3.5083 3.5083 4.0402
Maximum atom distance is 4.2700Å between atoms O5 and H9.
picture of Hydroxyacetic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 112.632 C1 C2 O4 123.120
C2 C1 O5 110.627 O3 C2 O4 124.248
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O5 H8 104.396 C2 C1 H6 107.780
C2 C1 H7 107.780 C2 O3 H9 105.513
O5 C1 H6 111.731 O5 C1 H7 111.731
H6 C1 H7 106.989

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