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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at B2PLYP=FULLultrafine/6-31G**
 hartrees
Energy at 0K-378.011905
Energy at 298.15K 
HF Energy-377.681332
Nuclear repulsion energy233.535438
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 B2PLYP=FULLultrafine/6-31G**
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 3679 3679 0.00      
2 Ag 1848 1848 0.00      
3 Ag 1479 1479 0.00      
4 Ag 1245 1245 0.00      
5 Ag 836 836 0.00      
6 Ag 570 570 0.00      
7 Ag 413 413 0.00      
8 Au 718 718 211.96      
9 Au 455 455 57.01      
10 Au 131 131 5.64      
11 Bg 791 791 0.00      
12 Bg 705 705 0.00      
13 Bu 3683 3683 246.05      
14 Bu 1868 1868 357.31      
15 Bu 1359 1359 846.40      
16 Bu 1228 1228 8.47      
17 Bu 669 669 22.23      
18 Bu 271 271 54.51      

Unscaled Zero Point Vibrational Energy (zpe) 10974.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10974.5 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 B2PLYP=FULLultrafine/6-31G**
ABC
0.19145 0.12827 0.07681

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.051 0.767 0.000
C2 0.051 -0.767 0.000
O3 1.130 1.371 0.000
O4 -1.130 -1.371 0.000
O5 -1.130 1.323 0.000
O6 1.130 -1.323 0.000
H7 1.803 0.664 0.000
H8 -1.803 -0.664 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53711.32712.39481.21352.40091.85712.2613
C21.53712.39481.32712.40091.21352.26131.8571
O31.32712.39483.55382.26032.69470.97663.5696
O42.39481.32713.55382.69472.26033.56960.9766
O51.21352.40092.26032.69473.48013.00592.0978
O62.40091.21352.69472.26033.48012.09783.0059
H71.85712.26130.97663.56963.00592.09783.8421
H82.26131.85713.56960.97662.09783.00593.8421

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 113.260 C1 C2 O6 121.136
C1 O3 H7 106.455 C2 C1 O3 113.260
C2 C1 O5 121.136 C2 O4 H8 106.455
O3 C1 O5 125.604 O4 C2 O6 125.604
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability