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

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-377.830937
Energy at 298.15K-377.835029
HF Energy-376.518163
Nuclear repulsion energy233.321049
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/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 3645 3533        
2 Ag 1790 1735        
3 Ag 1455 1410        
4 Ag 1231 1194        
5 Ag 815 790        
6 Ag 561 544        
7 Ag 404 392        
8 Au 712 690        
9 Au 456 442        
10 Au 126 122        
11 Bg 822 797        
12 Bg 709 687        
13 Bu 3650 3538        
14 Bu 1813 1757        
15 Bu 1346 1305        
16 Bu 1198 1161        
17 Bu 661 641        
18 Bu 261 253        

Unscaled Zero Point Vibrational Energy (zpe) 10828.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 10494.5 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/cc-pVTZ
ABC
0.19110 0.12790 0.07662

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.055 0.768 0.000
C2 0.055 -0.768 0.000
O3 1.131 1.371 0.000
O4 -1.131 -1.371 0.000
O5 -1.131 1.328 0.000
O6 1.131 -1.328 0.000
H7 1.787 0.648 0.000
H8 -1.787 -0.648 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53981.33112.39491.21352.40871.84562.2371
C21.53982.39491.33112.40871.21352.23711.8456
O31.33112.39493.55592.26322.69970.97583.5489
O42.39491.33113.55592.69972.26323.54890.9758
O51.21352.40872.26322.69973.48962.99622.0824
O62.40871.21352.69972.26323.48962.08242.9962
H71.84562.23710.97583.54892.99622.08243.8013
H82.23711.84563.54890.97582.08242.99623.8013

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 112.863 C1 C2 O6 121.599
C1 O3 H7 105.220 C2 C1 O3 112.863
C2 C1 O5 121.599 C2 O4 H8 105.220
O3 C1 O5 125.538 O4 C2 O6 125.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability