return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/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 MP2=FULL/TZVP
 hartrees
Energy at 0K-377.664986
Energy at 298.15K-377.669008
HF Energy-376.504469
Nuclear repulsion energy233.731948
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/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 3691 3517 0.00      
2 Ag 1817 1731 0.00      
3 Ag 1454 1385 0.00      
4 Ag 1225 1167 0.00      
5 Ag 829 790 0.00      
6 Ag 568 541 0.00      
7 Ag 407 387 0.00      
8 Au 678 646 207.27      
9 Au 443 422 64.96      
10 Au 112 107 4.74      
11 Bg 804 766 0.00      
12 Bg 660 629 0.00      
13 Bu 3696 3521 284.38      
14 Bu 1844 1756 397.37      
15 Bu 1340 1277 772.53      
16 Bu 1207 1150 14.53      
17 Bu 675 643 22.94      
18 Bu 258 246 53.92      

Unscaled Zero Point Vibrational Energy (zpe) 10853.0 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 10339.6 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=FULL/TZVP
ABC
0.19288 0.12762 0.07680

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.053 0.768 0.000
C2 0.053 -0.768 0.000
O3 1.126 1.377 0.000
O4 -1.126 -1.377 0.000
O5 -1.126 1.325 0.000
O6 1.126 -1.325 0.000
H7 1.796 0.669 0.000
H8 -1.796 -0.669 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54011.32652.39821.20862.40221.85182.2589
C21.54012.39821.32652.40221.20862.25891.8518
O31.32652.39823.55662.25202.70160.97523.5665
O42.39821.32653.55662.70162.25203.56650.9752
O51.20862.40222.25202.70163.47712.99472.1031
O62.40221.20862.70162.25203.47712.10312.9947
H71.85182.25890.97523.56652.99472.10313.8330
H82.25891.85183.56650.97522.10312.99473.8330

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 113.356 C1 C2 O6 121.372
C1 O3 H7 106.130 C2 C1 O3 113.356
C2 C1 O5 121.372 C2 O4 H8 106.130
O3 C1 O5 125.271 O4 C2 O6 125.271
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability