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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-374.919400
Energy at 298.15K-374.923502
HF Energy-374.238855
Nuclear repulsion energy229.216481
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 MP2/3-21G*
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 3429 3262 0.00      
2 Ag 1712 1629 0.00      
3 Ag 1381 1314 0.00      
4 Ag 1202 1143 0.00      
5 Ag 766 729 0.00      
6 Ag 566 539 0.00      
7 Ag 410 390 0.00      
8 Au 704 670 302.59      
9 Au 466 444 42.79      
10 Au 164 156 2.30      
11 Bg 807 768 0.00      
12 Bg 700 666 0.00      
13 Bu 3431 3264 182.20      
14 Bu 1762 1676 122.75      
15 Bu 1298 1235 775.64      
16 Bu 1173 1116 83.85      
17 Bu 658 626 22.22      
18 Bu 262 249 59.43      

Unscaled Zero Point Vibrational Energy (zpe) 10446.3 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 9937.6 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 MP2/3-21G*
ABC
0.18180 0.12588 0.07438

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.058 0.768 0.000
C2 0.058 -0.768 0.000
O3 1.159 1.381 0.000
O4 -1.159 -1.381 0.000
O5 -1.159 1.342 0.000
O6 1.159 -1.342 0.000
H7 1.857 0.664 0.000
H8 -1.857 -0.664 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54081.36232.41511.24142.43581.91792.2999
C21.54082.41511.36232.43581.24142.29991.9179
O31.36232.41513.60602.31772.72341.00123.6442
O42.41511.36233.60602.72342.31773.64421.0012
O51.24142.43582.31772.72343.54613.09112.1244
O62.43581.24142.72342.31773.54612.12443.0911
H71.91792.29991.00123.64423.09112.12443.9448
H82.29991.91793.64421.00122.12443.09113.9448

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 112.445 C1 C2 O6 121.834
C1 O3 H7 107.496 C2 C1 O3 112.445
C2 C1 O5 121.834 C2 O4 H8 107.496
O3 C1 O5 125.721 O4 C2 O6 125.721
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability