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

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-303.881549
Energy at 298.15K 
HF Energy-302.782110
Nuclear repulsion energy179.657233
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 MP4/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP4/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.602 -0.866 0.000
C2 0.000 0.521 0.000
O3 -0.939 1.489 0.000
O4 1.197 0.733 0.000
O5 0.407 -1.846 0.000
H6 -1.243 -0.957 0.883
H7 -1.243 -0.957 -0.883
H8 1.238 -1.350 0.000
H9 -0.459 2.331 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C11.51202.37882.40701.40681.09481.09481.90313.1999
C21.51201.34871.21552.40142.12352.12352.24331.8670
O32.37881.34872.26583.59612.61822.61823.57750.9694
O42.40701.21552.26582.69693.09663.09662.08302.3007
O51.40682.40143.59612.69692.07182.07180.96794.2652
H61.09482.12352.61823.09662.07181.76632.66283.4936
H71.09482.12352.61823.09662.07181.76632.66283.4936
H81.90312.24333.57752.08300.96792.66282.66284.0527
H93.19991.86700.96942.30074.26523.49363.49364.0527

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 112.391 C1 C2 O4 123.525
C1 O5 H8 105.027 C2 C1 O5 110.667
C2 C1 H6 108.026 C2 C1 H7 108.026
C2 O3 H9 106.144 O3 C2 O4 124.085
O5 C1 H6 111.214 O5 C1 H7 111.214
H6 C1 H7 107.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability