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

using model chemistry: B2PLYP=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-372.657789
Energy at 298.15K 
HF Energy-372.527505
Nuclear repulsion energy226.512487
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 B2PLYP=FULL/STO-3G
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 3498 3498 0.00      
2 Ag 1845 1845 0.00      
3 Ag 1596 1596 0.00      
4 Ag 1249 1249 0.00      
5 Ag 813 813 0.00      
6 Ag 579 579 0.00      
7 Ag 223 223 0.00      
8 Au 833 833 132.42      
9 Au 378 378 19.52      
10 Au 171 171 0.48      
11 Bg 839 839 0.00      
12 Bg 711 711 0.00      
13 Bu 3515 3515 40.23      
14 Bu 1905 1905 45.32      
15 Bu 1510 1510 395.25      
16 Bu 1218 1218 44.02      
17 Bu 608 608 18.49      
18 Bu 62i 62i 51.38      

Unscaled Zero Point Vibrational Energy (zpe) 10714.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10714.3 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 B2PLYP=FULL/STO-3G
ABC
0.17116 0.12736 0.07303

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.062 0.785 0.000
C2 0.062 -0.785 0.000
O3 1.201 1.376 0.000
O4 -1.201 -1.376 0.000
O5 -1.201 1.327 0.000
O6 1.201 -1.327 0.000
H7 1.769 0.506 0.000
H8 -1.769 -0.506 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.57571.39432.44261.26082.46111.85232.1404
C21.57572.44261.39432.46111.26082.14041.8523
O31.39432.44263.65222.40242.70241.03833.5160
O42.44261.39433.65222.70242.40243.51601.0383
O51.26082.46112.40242.70243.57923.08101.9192
O62.46111.26082.70242.40243.57921.91923.0810
H71.85232.14041.03833.51603.08101.91923.6799
H82.14041.85233.51601.03831.91923.08103.6799

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 110.507 C1 C2 O6 119.967
C1 O3 H7 98.119 C2 C1 O3 110.507
C2 C1 O5 119.967 C2 O4 H8 98.119
O3 C1 O5 129.526 O4 C2 O6 129.526
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability