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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-377.585562
Energy at 298.15K-377.589618
HF Energy-376.470763
Nuclear repulsion energy232.848719
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 MP4/6-311G**
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 3702 3590        
2 Ag 1800 1746        
3 Ag 1462 1417        
4 Ag 1237 1200        
5 Ag 815 791        
6 Ag 561 544        
7 Ag 404 392        
8 Au 693 672        
9 Au 451 437        
10 Au 126 122        
11 Bg 804 779        
12 Bg 678 658        
13 Bu 3707 3594        
14 Bu 1817 1762        
15 Bu 1363 1322        
16 Bu 1196 1160        
17 Bu 663 643        
18 Bu 261 253        

Unscaled Zero Point Vibrational Energy (zpe) 10870.2 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 10540.8 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 MP4/6-311G**
ABC
0.19066 0.12697 0.07622

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.054 0.773 0.000
C2 0.054 -0.773 0.000
O3 1.133 1.378 0.000
O4 -1.133 -1.378 0.000
O5 -1.133 1.330 0.000
O6 1.133 -1.330 0.000
H7 1.784 0.654 0.000
H8 -1.784 -0.654 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54981.33282.40621.21412.41541.84232.2422
C21.54982.40621.33282.41541.21412.24221.8423
O31.33282.40623.56792.26672.70820.97343.5551
O42.40621.33283.56792.70822.26673.55510.9734
O51.21412.41542.26672.70823.49502.99442.0885
O62.41541.21412.70822.26673.49502.08852.9944
H71.84232.24220.97343.55512.99442.08853.8002
H82.24221.84233.55510.97342.08852.99443.8002

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 112.962 C1 C2 O6 121.360
C1 O3 H7 104.969 C2 C1 O3 112.962
C2 C1 O5 121.360 C2 O4 H8 104.969
O3 C1 O5 125.679 O4 C2 O6 125.679
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability