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

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-377.165808
Energy at 298.15K-377.170045
HF Energy-376.368439
Nuclear repulsion energy235.387687
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 CISD/6-31G*
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 3828 3544 0.00      
2 Ag 2002 1853 0.00      
3 Ag 1580 1463 0.00      
4 Ag 1316 1218 0.00      
5 Ag 890 824 0.00      
6 Ag 597 553 0.00      
7 Ag 442 409 0.00      
8 Au 708 655 259.13      
9 Au 489 453 81.44      
10 Au 124 115 6.68      
11 Bg 842 780 0.00      
12 Bg 697 645 0.00      
13 Bu 3831 3546 313.49      
14 Bu 2001 1853 526.16      
15 Bu 1434 1328 959.10      
16 Bu 1294 1198 7.24      
17 Bu 707 654 28.02      
18 Bu 293 271 52.24      

Unscaled Zero Point Vibrational Energy (zpe) 11537.4 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 10681.3 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 CISD/6-31G*
ABC
0.19573 0.12943 0.07791

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.050 0.765 0.000
C2 0.050 -0.765 0.000
O3 1.117 1.371 0.000
O4 -1.117 -1.371 0.000
O5 -1.117 1.309 0.000
O6 1.117 -1.309 0.000
H7 1.812 0.696 0.000
H8 -1.812 -0.696 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53311.31482.38721.19712.37931.86342.2886
C21.53312.38721.31482.37931.19712.28861.8634
O31.31482.38723.53622.23432.67940.96903.5844
O42.38721.31483.53622.67942.23433.58440.9690
O51.19712.37932.23432.67943.44062.99212.1216
O62.37931.19712.67942.23433.44062.12162.9921
H71.86342.28860.96903.58442.99212.12163.8819
H82.28861.86343.58440.96902.12162.99213.8819

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 113.688 C1 C2 O6 120.766
C1 O3 H7 108.406 C2 C1 O3 113.688
C2 C1 O5 120.766 C2 O4 H8 108.406
O3 C1 O5 125.546 O4 C2 O6 125.546
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability