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All results from a given calculation for C2H2O4 (Oxalic Acid)

using model chemistry: MP2=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-377.890472
Energy at 298.15K 
HF Energy-376.527568
Nuclear repulsion energy234.968484
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=FULL/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/aug-cc-pVTZ
ABC
0.19408 0.12972 0.07775

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.052 0.761 0.000
C2 0.052 -0.761 0.000
O3 1.122 1.364 0.000
O4 -1.122 -1.364 0.000
O5 -1.122 1.317 0.000
O6 1.122 -1.317 0.000
H7 1.789 0.653 0.000
H8 -1.789 -0.653 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.52651.31962.37931.20572.38701.84462.2407
C21.52652.37931.31962.38701.20572.24071.8446
O31.31962.37933.53192.24482.68040.97443.5420
O42.37931.31963.53192.68042.24483.54200.9744
O51.20572.38702.24482.68043.46022.98622.0802
O62.38701.20572.68042.24483.46022.08022.9862
H71.84462.24070.97443.54202.98622.08023.8100
H82.24071.84463.54200.97442.08022.98623.8100

picture of Oxalic Acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 113.241 C1 C2 O6 121.337
C1 O3 H7 106.068 C2 C1 O3 113.241
C2 C1 O5 121.337 C2 O4 H8 106.068
O3 C1 O5 125.421 O4 C2 O6 125.421
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability