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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-377.347031
Energy at 298.15K-377.351150
HF Energy-376.361367
Nuclear repulsion energy232.983152
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 3600 3392 0.00      
2 Ag 1843 1736 0.00      
3 Ag 1501 1414 0.00      
4 Ag 1255 1182 0.00      
5 Ag 839 790 0.00      
6 Ag 574 541 0.00      
7 Ag 421 396 0.00      
8 Au 722 681 232.62      
9 Au 460 433 61.06      
10 Au 130 123 5.20      
11 Bg 794 748 0.00      
12 Bg 704 664 0.00      
13 Bu 3605 3396 277.24      
14 Bu 1868 1760 304.13      
15 Bu 1372 1293 865.95      
16 Bu 1236 1164 9.08      
17 Bu 666 627 22.80      
18 Bu 281 264 52.26      

Unscaled Zero Point Vibrational Energy (zpe) 10935.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 10302.9 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
0.19040 0.12797 0.07653

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 1.327 0.000
O6 1.133 -1.327 0.000
H7 1.811 0.659 0.000
H8 -1.811 -0.659 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53411.33032.39561.21882.40411.86562.2642
C21.53412.39561.33032.40411.21882.26421.8656
O31.33032.39563.55862.26582.69940.98493.5766
O42.39561.33033.55862.69942.26583.57660.9849
O51.21882.40412.26582.69943.48953.01912.0985
O62.40411.21882.69942.26583.48952.09853.0191
H71.86562.26420.98493.57663.01912.09853.8549
H82.26421.86563.57660.98492.09853.01913.8549

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 113.326 C1 C2 O6 121.265
C1 O3 H7 106.421 C2 C1 O3 113.326
C2 C1 O5 121.265 C2 O4 H8 106.421
O3 C1 O5 125.409 O4 C2 O6 125.409
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability