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

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-377.619843
Energy at 298.15K-377.623770
HF Energy-376.501801
Nuclear repulsion energy232.494477
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 MP4/TZVP
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 3674 3537        
2 Ag 1779 1713        
3 Ag 1430 1377        
4 Ag 1212 1167        
5 Ag 804 774        
6 Ag 554 534        
7 Ag 398 383        
8 Au 664 639        
9 Au 427 411        
10 Au 108 104        
11 Bg 780 751        
12 Bg 643 619        
13 Bu 3677 3541        
14 Bu 1797 1730        
15 Bu 1331 1281        
16 Bu 1178 1135        
17 Bu 659 635        
18 Bu 251 241        

Unscaled Zero Point Vibrational Energy (zpe) 10681.9 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 10285.6 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 MP4/TZVP
ABC
0.19100 0.12605 0.07594

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.055 0.773 0.000
C2 0.055 -0.773 0.000
O3 1.131 1.385 0.000
O4 -1.131 -1.385 0.000
O5 -1.131 1.334 0.000
O6 1.131 -1.334 0.000
H7 1.800 0.674 0.000
H8 -1.800 -0.674 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54951.33462.41141.21402.41741.85752.2673
C21.54952.41141.33462.41741.21402.26731.8575
O31.33462.41143.57642.26332.71850.97603.5823
O42.41141.33463.57642.71852.26333.58230.9760
O51.21402.41742.26332.71853.49783.00492.1162
O62.41741.21402.71852.26333.49782.11623.0049
H71.85752.26730.97603.58233.00492.11623.8446
H82.26731.85753.58230.97602.11623.00493.8446

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 113.249 C1 C2 O6 121.558
C1 O3 H7 105.968 C2 C1 O3 113.249
C2 C1 O5 121.558 C2 O4 H8 105.968
O3 C1 O5 125.194 O4 C2 O6 125.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability