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All results from a given calculation for HOCH2COOH (Hydroxyacetic acid)

using model chemistry: MP2/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-303.843851
Energy at 298.15K 
HF Energy-302.788247
Nuclear repulsion energy180.007190
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP2/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.598 -0.862 0.000
C2 0.000 0.521 0.000
O3 -0.940 1.482 0.000
O4 1.193 0.735 0.000
O5 0.406 -1.844 0.000
H6 -1.235 -0.956 0.882
H7 -1.235 -0.956 -0.882
H8 1.249 -1.366 0.000
H9 -0.469 2.331 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C11.50602.36882.39921.40461.09231.09231.91423.1949
C21.50601.34461.21202.39922.11772.11772.26261.8697
O32.36881.34462.25953.58832.60992.60993.59210.9702
O42.39921.21202.25952.69653.08783.08782.10222.3035
O51.40462.39923.58832.69652.06412.06410.96864.2653
H61.09232.11772.60993.08782.06411.76372.66773.4883
H71.09232.11772.60993.08782.06411.76372.66773.4883
H81.91422.26263.59212.10220.96862.66772.66774.0763
H93.19491.86970.97022.30354.26533.48833.48834.0763

picture of Hydroxyacetic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 112.282 C1 C2 O4 123.584
C1 O5 H8 106.067 C2 C1 O5 110.992
C2 C1 H6 108.124 C2 C1 H7 108.124
C2 O3 H9 106.630 O3 C2 O4 124.133
O5 C1 H6 110.900 O5 C1 H7 110.900
H6 C1 H7 107.672
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability