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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-377.161750
Energy at 298.15K-377.165991
HF Energy-376.368549
Nuclear repulsion energy235.465994
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 CID/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 3833 3541 0.00      
2 Ag 2006 1853 0.00      
3 Ag 1582 1462 0.00      
4 Ag 1317 1217 0.00      
5 Ag 892 824 0.00      
6 Ag 598 552 0.00      
7 Ag 443 409 0.00      
8 Au 707 653 259.95      
9 Au 490 452 81.96      
10 Au 124 115 6.70      
11 Bg 844 779 0.00      
12 Bg 696 643 0.00      
13 Bu 3836 3543 315.89      
14 Bu 2006 1853 530.53      
15 Bu 1436 1326 962.71      
16 Bu 1296 1198 6.67      
17 Bu 708 654 28.13      
18 Bu 294 271 52.23      

Unscaled Zero Point Vibrational Energy (zpe) 11554.3 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 10672.7 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 CID/6-31G*
ABC
0.19593 0.12947 0.07796

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 1.116 1.371 0.000
O4 -1.116 -1.371 0.000
O5 -1.116 1.308 0.000
O6 1.116 -1.308 0.000
H7 1.812 0.697 0.000
H8 -1.812 -0.697 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53271.31432.38691.19652.37831.86332.2892
C21.53272.38691.31432.37831.19652.28921.8633
O31.31432.38693.53562.23322.67890.96873.5846
O42.38691.31433.53562.67892.23323.58460.9687
O51.19652.37832.23322.67893.43902.99122.1222
O62.37831.19652.67892.23323.43902.12222.9912
H71.86332.28920.96873.58462.99122.12223.8828
H82.28921.86333.58460.96872.12222.99123.8828

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 113.716 C1 C2 O6 120.751
C1 O3 H7 108.451 C2 C1 O3 113.716
C2 C1 O5 120.751 C2 O4 H8 108.451
O3 C1 O5 125.533 O4 C2 O6 125.533
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability