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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-377.581160
Energy at 298.15K-377.585348
HF Energy-376.411769
Nuclear repulsion energy234.499690
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 MP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3674 3470 0.00      
2 Ag 1844 1742 0.00      
3 Ag 1492 1409 0.00      
4 Ag 1254 1185 0.00      
5 Ag 843 796 0.00      
6 Ag 574 542 0.00      
7 Ag 418 395 0.00      
8 Au 739 698 177.37      
9 Au 469 443 47.34      
10 Au 134 126 4.89      
11 Bg 838 792 0.00      
12 Bg 732 691 0.00      
13 Bu 3680 3476 282.75      
14 Bu 1874 1770 327.31      
15 Bu 1370 1294 790.24      
16 Bu 1233 1165 8.64      
17 Bu 671 634 21.32      
18 Bu 276 260 53.14      

Unscaled Zero Point Vibrational Energy (zpe) 11057.3 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 10443.6 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 MP2/6-31G(2df,p)
ABC
0.19253 0.12962 0.07746

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.053 0.765 0.000
C2 0.053 -0.765 0.000
O3 1.127 1.361 0.000
O4 -1.127 -1.361 0.000
O5 -1.127 1.320 0.000
O6 1.127 -1.320 0.000
H7 1.780 0.637 0.000
H8 -1.780 -0.637 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53331.32242.38231.20912.39541.83752.2247
C21.53332.38231.32242.39541.20912.22471.8375
O31.32242.38233.53512.25482.68120.97503.5282
O42.38231.32243.53512.68122.25483.52820.9750
O51.20912.39542.25482.68123.47122.98632.0631
O62.39541.20912.68122.25483.47122.06312.9863
H71.83752.22470.97503.52822.98632.06313.7816
H82.22471.83753.52820.97502.06312.98633.7816

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 112.859 C1 C2 O6 121.279
C1 O3 H7 105.220 C2 C1 O3 112.859
C2 C1 O5 121.279 C2 O4 H8 105.220
O3 C1 O5 125.862 O4 C2 O6 125.862
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability