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

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-377.760803
Energy at 298.15K-377.764994
HF Energy-376.523457
Nuclear repulsion energy234.870762
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/cc-pVTZ
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 3745 3525 0.00      
2 Ag 1900 1788 0.00      
3 Ag 1505 1416 0.00      
4 Ag 1271 1196 0.00      
5 Ag 853 802 0.00      
6 Ag 578 544 0.00      
7 Ag 420 395 0.00      
8 Au 701 660 189.45      
9 Au 481 452 53.30      
10 Au 126 118 5.82      
11 Bg 857 806 0.00      
12 Bg 698 657 0.00      
13 Bu 3750 3529 264.01      
14 Bu 1908 1796 460.65      
15 Bu 1380 1299 807.26      
16 Bu 1241 1168 19.48      
17 Bu 689 648 23.85      
18 Bu 272 256 52.35      

Unscaled Zero Point Vibrational Energy (zpe) 11186.1 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 10528.3 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/cc-pVTZ
ABC
0.19478 0.12878 0.07753

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.053 0.766 0.000
C2 0.053 -0.766 0.000
O3 1.120 1.373 0.000
O4 -1.120 -1.373 0.000
O5 -1.120 1.314 0.000
O6 1.120 -1.314 0.000
H7 1.792 0.674 0.000
H8 -1.792 -0.674 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53641.32132.39081.19942.38901.84752.2577
C21.53642.39081.32132.38901.19942.25771.8475
O31.32132.39083.54442.24132.68770.96933.5598
O42.39081.32133.54442.68772.24133.55980.9693
O51.19942.38902.24132.68773.45422.98172.0990
O62.38901.19942.68772.24133.45422.09902.9817
H71.84752.25770.96933.55982.98172.09903.8290
H82.25771.84753.55980.96932.09902.98173.8290

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 113.356 C1 C2 O6 121.179
C1 O3 H7 106.511 C2 C1 O3 113.356
C2 C1 O5 121.179 C2 O4 H8 106.511
O3 C1 O5 125.464 O4 C2 O6 125.464
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability