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

using model chemistry: MP2/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 MP2/cc-pVTZ
 hartrees
Energy at 0K-377.763656
Energy at 298.15K-377.767819
HF Energy-376.520076
Nuclear repulsion energy234.241907
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/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 3656 3471 0.00      
2 Ag 1822 1730 0.00      
3 Ag 1475 1400 0.00      
4 Ag 1242 1179 0.00      
5 Ag 836 794 0.00      
6 Ag 572 543 0.00      
7 Ag 411 391 0.00      
8 Au 726 689 179.07      
9 Au 467 443 45.39      
10 Au 130 123 5.36      
11 Bg 838 796 0.00      
12 Bg 723 687 0.00      
13 Bu 3661 3476 286.90      
14 Bu 1852 1758 371.18      
15 Bu 1352 1284 785.91      
16 Bu 1222 1160 11.65      
17 Bu 674 640 21.81      
18 Bu 266 252 54.98      

Unscaled Zero Point Vibrational Energy (zpe) 10961.1 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 10407.6 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/cc-pVTZ
ABC
0.19261 0.12900 0.07726

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.054 0.765 0.000
C2 0.054 -0.765 0.000
O3 1.127 1.366 0.000
O4 -1.127 -1.366 0.000
O5 -1.127 1.322 0.000
O6 1.127 -1.322 0.000
H7 1.784 0.645 0.000
H8 -1.784 -0.645 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53311.32492.38611.20922.39711.84122.2318
C21.53312.38611.32492.39711.20922.23181.8412
O31.32492.38613.54222.25422.68800.97563.5380
O42.38611.32493.54222.68802.25423.53800.9756
O51.20922.39712.25422.68803.47372.98822.0735
O62.39711.20922.68802.25423.47372.07352.9882
H71.84122.23180.97563.53802.98822.07353.7936
H82.23181.84123.53800.97562.07352.98823.7936

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 113.005 C1 C2 O6 121.431
C1 O3 H7 105.313 C2 C1 O3 113.005
C2 C1 O5 121.431 C2 O4 H8 105.313
O3 C1 O5 125.564 O4 C2 O6 125.564
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability