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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-303.489707
Energy at 298.15K 
HF Energy-302.671090
Nuclear repulsion energy180.047567
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
0.35746 0.13563 0.10015

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.737 -0.748 0.015
C2 0.516 0.102 0.001
O3 1.632 -0.643 -0.011
O4 0.497 1.310 0.009
O5 -1.886 0.051 -0.015
H6 -0.695 -1.427 -0.841
H7 -0.711 -1.366 0.917
H8 -1.588 0.967 -0.024
H9 2.384 -0.040 -0.008

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C11.51492.37152.39981.39991.09301.09361.91483.2010
C21.51491.34101.20832.40302.12452.12152.27541.8730
O32.37151.34102.25873.58552.59202.62153.59960.9644
O42.39981.20832.25872.69483.10363.07322.11302.3202
O51.39992.40303.58552.69482.07012.06330.96274.2710
H61.09302.12452.59203.10362.07011.75902.68203.4787
H71.09362.12152.62153.07322.06331.75902.66383.4923
H81.91482.27543.59962.11300.96272.68202.66384.0976
H93.20101.87300.96442.32024.27103.47873.49234.0976

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 112.134 C1 C2 O4 123.197
C1 O5 H8 106.820 C2 C1 O5 110.999
C2 C1 H6 108.013 C2 C1 H7 107.747
C2 O3 H9 107.544 O3 C2 O4 124.667
O5 C1 H6 111.689 O5 C1 H7 111.086
H6 C1 H7 107.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability