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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-376.909395
Energy at 298.15K-376.913192
HF Energy-376.232063
Nuclear repulsion energy225.546744
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/SDD
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 3571 3447 0.00      
2 Ag 1636 1579 0.00      
3 Ag 1315 1270 0.00      
4 Ag 1169 1129 0.00      
5 Ag 750 724 0.00      
6 Ag 536 517 0.00      
7 Ag 391 378 0.00      
8 Au 643 621 363.97      
9 Au 431 416 79.12      
10 Au 114 110 5.48      
11 Bg 768 742 0.00      
12 Bg 629 607 0.00      
13 Bu 3571 3447 234.13      
14 Bu 1671 1613 236.83      
15 Bu 1234 1192 725.35      
16 Bu 1105 1067 180.40      
17 Bu 619 598 23.89      
18 Bu 251 242 51.85      

Unscaled Zero Point Vibrational Energy (zpe) 10202.4 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 9848.4 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/SDD
ABC
0.17951 0.11919 0.07163

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.056 0.782 0.000
C2 0.056 -0.782 0.000
O3 1.164 1.427 0.000
O4 -1.164 -1.427 0.000
O5 -1.164 1.369 0.000
O6 1.164 -1.369 0.000
H7 1.925 0.790 0.000
H8 -1.925 -0.790 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.56771.38012.47191.25472.47281.98022.4425
C21.56772.47191.38012.47281.25472.44251.9802
O31.38012.47193.68412.32952.79640.99183.8027
O42.47191.38013.68412.79642.32953.80270.9918
O51.25472.47282.32952.79643.59453.14282.2894
O62.47281.25472.79642.32953.59452.28943.1428
H71.98022.44250.99183.80273.14282.28944.1613
H82.44251.98023.80270.99182.28943.14284.1613

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 113.822 C1 C2 O6 121.964
C1 O3 H7 112.164 C2 C1 O3 113.822
C2 C1 O5 121.964 C2 O4 H8 112.164
O3 C1 O5 124.214 O4 C2 O6 124.214
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability