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

using model chemistry: MP3=FULL/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 MP3=FULL/6-311G**
 hartrees
Energy at 0K-377.629985
Energy at 298.15K-377.634174
HF Energy-376.477668
Nuclear repulsion energy235.249168
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 MP3=FULL/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 3839 3839 0.00      
2 Ag 1948 1948 0.00      
3 Ag 1528 1528 0.00      
4 Ag 1288 1288 0.00      
5 Ag 866 866 0.00      
6 Ag 586 586 0.00      
7 Ag 424 424 0.00      
8 Au 680 680 210.79      
9 Au 480 480 64.32      
10 Au 128 128 4.84      
11 Bg 847 847 0.00      
12 Bg 672 672 0.00      
13 Bu 3844 3844 263.44      
14 Bu 1958 1958 478.97      
15 Bu 1408 1408 837.54      
16 Bu 1259 1259 28.10      
17 Bu 699 699 27.58      
18 Bu 275 275 51.81      

Unscaled Zero Point Vibrational Energy (zpe) 11364.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11364.5 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 MP3=FULL/6-311G**
ABC
0.19568 0.12886 0.07770

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

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 1.118 1.376 0.000
O4 -1.118 -1.376 0.000
O5 -1.118 1.309 0.000
O6 1.118 -1.309 0.000
H7 1.785 0.679 0.000
H8 -1.785 -0.679 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54041.31892.39441.19502.38481.84022.2580
C21.54042.39441.31892.38481.19502.25801.8402
O31.31892.39443.54582.23732.68510.96473.5572
O42.39441.31893.54582.68512.23733.55720.9647
O51.19502.38482.23732.68513.44342.97122.0974
O62.38481.19502.68512.23733.44342.09742.9712
H71.84022.25800.96473.55722.97122.09743.8206
H82.25801.84023.55720.96472.09742.97123.8206

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 113.510 C1 C2 O6 120.820
C1 O3 H7 106.344 C2 C1 O3 113.510
C2 C1 O5 120.820 C2 O4 H8 106.344
O3 C1 O5 125.669 O4 C2 O6 125.669
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability