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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-377.497557
Energy at 298.15K-377.501642
HF Energy-376.433047
Nuclear repulsion energy232.330746
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/aug-cc-pVDZ
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 3636 3524 0.00      
2 Ag 1783 1728 0.00      
3 Ag 1454 1409 0.00      
4 Ag 1227 1189 0.00      
5 Ag 824 799 0.00      
6 Ag 561 544 0.00      
7 Ag 405 392 0.00      
8 Au 701 679 173.26      
9 Au 463 449 50.69      
10 Au 124 120 5.52      
11 Bg 828 803 0.00      
12 Bg 694 672 0.00      
13 Bu 3640 3528 265.70      
14 Bu 1811 1756 392.99      
15 Bu 1334 1293 754.50      
16 Bu 1196 1160 22.62      
17 Bu 658 638 21.43      
18 Bu 259 251 50.45      

Unscaled Zero Point Vibrational Energy (zpe) 10798.5 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 10465.9 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/aug-cc-pVDZ
ABC
0.19043 0.12633 0.07595

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.052 0.768 0.000
C2 0.052 -0.768 0.000
O3 1.133 1.384 0.000
O4 -1.133 -1.384 0.000
O5 -1.133 1.333 0.000
O6 1.133 -1.333 0.000
H7 1.809 0.675 0.000
H8 -1.809 -0.675 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53891.33582.40751.21972.41231.86322.2725
C21.53892.40751.33582.41231.21972.27251.8632
O31.33582.40753.57682.26632.71720.97953.5901
O42.40751.33583.57682.71722.26633.59010.9795
O51.21972.41232.26632.71723.49933.01432.1186
O62.41231.21972.71722.26633.49932.11863.0143
H71.86322.27250.97953.59013.01432.11863.8605
H82.27251.86323.59010.97952.11863.01433.8605

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 113.565 C1 C2 O6 121.538
C1 O3 H7 106.144 C2 C1 O3 113.565
C2 C1 O5 121.538 C2 O4 H8 106.144
O3 C1 O5 124.897 O4 C2 O6 124.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability