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/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-376.902579
Energy at 298.15K-376.906378
HF Energy-376.231437
Nuclear repulsion energy225.549341
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/LANL2DZ
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 3574 3442 0.00      
2 Ag 1636 1576 0.00      
3 Ag 1315 1267 0.00      
4 Ag 1170 1127 0.00      
5 Ag 751 724 0.00      
6 Ag 536 516 0.00      
7 Ag 392 377 0.00      
8 Au 643 619 365.44      
9 Au 431 415 79.18      
10 Au 115 110 5.54      
11 Bg 770 741 0.00      
12 Bg 629 606 0.00      
13 Bu 3573 3441 234.05      
14 Bu 1671 1610 234.59      
15 Bu 1234 1188 726.66      
16 Bu 1106 1065 178.02      
17 Bu 619 596 23.86      
18 Bu 251 242 52.01      

Unscaled Zero Point Vibrational Energy (zpe) 10207.1 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 9830.5 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 MP2/LANL2DZ
ABC
0.17950 0.11920 0.07163

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.055 0.782 0.000
C2 0.055 -0.782 0.000
O3 1.164 1.427 0.000
O4 -1.164 -1.427 0.000
O5 -1.164 1.369 0.000
O6 1.164 -1.369 0.000
H7 1.925 0.791 0.000
H8 -1.925 -0.791 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.56761.38002.47171.25492.47271.98042.4431
C21.56762.47171.38002.47271.25492.44311.9804
O31.38002.47173.68382.32952.79630.99163.8031
O42.47171.38003.68382.79632.32953.80310.9916
O51.25492.47272.32952.79633.59463.14302.2900
O62.47271.25492.79632.32953.59462.29003.1430
H71.98042.44310.99163.80313.14302.29004.1622
H82.44311.98043.80310.99162.29003.14304.1622

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 113.828 C1 C2 O6 121.957
C1 O3 H7 112.204 C2 C1 O3 113.828
C2 C1 O5 121.957 C2 O4 H8 112.204
O3 C1 O5 124.215 O4 C2 O6 124.215
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability