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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-377.369759
Energy at 298.15K-377.373875
HF Energy-376.375319
Nuclear repulsion energy233.167546
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/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 3721 3477 0.00      
2 Ag 1843 1722 0.00      
3 Ag 1492 1394 0.00      
4 Ag 1249 1167 0.00      
5 Ag 840 785 0.00      
6 Ag 574 537 0.00      
7 Ag 417 390 0.00      
8 Au 717 670 219.23      
9 Au 458 428 58.84      
10 Au 130 122 5.10      
11 Bg 791 739 0.00      
12 Bg 701 655 0.00      
13 Bu 3726 3482 263.53      
14 Bu 1868 1746 310.13      
15 Bu 1359 1270 843.64      
16 Bu 1233 1152 4.86      
17 Bu 667 623 22.95      
18 Bu 274 256 52.86      

Unscaled Zero Point Vibrational Energy (zpe) 11029.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 10306.3 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 MP2=FULL/6-31G**
ABC
0.19059 0.12809 0.07661

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.051 0.765 0.000
C2 0.051 -0.765 0.000
O3 1.133 1.372 0.000
O4 -1.133 -1.372 0.000
O5 -1.133 1.326 0.000
O6 1.133 -1.326 0.000
H7 1.803 0.662 0.000
H8 -1.803 -0.662 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53341.32992.39471.21862.40301.85662.2597
C21.53342.39471.32992.40301.21862.25971.8566
O31.32992.39473.55732.26552.69790.97583.5711
O42.39471.32993.55732.69792.26553.57110.9758
O51.21862.40302.26552.69793.48813.00952.0986
O62.40301.21862.69792.26553.48812.09863.0095
H71.85662.25970.97583.57113.00952.09863.8412
H82.25971.85663.57110.97582.09863.00953.8412

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 113.323 C1 C2 O6 121.241
C1 O3 H7 106.248 C2 C1 O3 113.323
C2 C1 O5 121.241 C2 O4 H8 106.248
O3 C1 O5 125.435 O4 C2 O6 125.435
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability