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

using model chemistry: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-377.670432
Energy at 298.15K-377.674477
HF Energy-376.507420
Nuclear repulsion energy234.229500
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 CCSD=FULL/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3761 3563 0.00      
2 Ag 1892 1793 0.00      
3 Ag 1477 1400 0.00      
4 Ag 1251 1186 0.00      
5 Ag 842 798 0.00      
6 Ag 573 543 0.00      
7 Ag 414 392 0.00      
8 Au 655 620 214.43      
9 Au 455 431 74.95      
10 Au 109 103 4.88      
11 Bg 817 774 0.00      
12 Bg 640 606 0.00      
13 Bu 3764 3567 255.36      
14 Bu 1898 1799 480.71      
15 Bu 1363 1291 780.04      
16 Bu 1222 1158 27.45      
17 Bu 687 651 24.96      
18 Bu 264 251 51.04      

Unscaled Zero Point Vibrational Energy (zpe) 11042.3 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 10462.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/TZVP
ABC
0.19476 0.12733 0.07699

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.053 0.770 0.000
C2 0.053 -0.770 0.000
O3 1.120 1.384 0.000
O4 -1.120 -1.384 0.000
O5 -1.120 1.318 0.000
O6 1.120 -1.318 0.000
H7 1.803 0.695 0.000
H8 -1.803 -0.695 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54381.32432.40431.19942.39471.85792.2829
C21.54382.40431.32432.39471.19942.28291.8579
O31.32432.40433.56162.24132.70200.97043.5878
O42.40431.32433.56162.70202.24133.58780.9704
O51.19942.39472.24132.70203.45882.98902.1258
O62.39471.19942.70202.24133.45882.12582.9890
H71.85792.28290.97043.58782.98902.12583.8657
H82.28291.85793.58780.97042.12582.98903.8657

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 113.700 C1 C2 O6 121.100
C1 O3 H7 107.122 C2 C1 O3 113.700
C2 C1 O5 121.100 C2 O4 H8 107.122
O3 C1 O5 125.200 O4 C2 O6 125.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability