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

using model chemistry: QCISD/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 QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-377.594414
Energy at 298.15K-377.598609
HF Energy-376.414214
Nuclear repulsion energy234.758644
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 QCISD/6-31G(2df,p)
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 3746 3549 0.00      
2 Ag 1901 1801 0.00      
3 Ag 1510 1431 0.00      
4 Ag 1276 1209 0.00      
5 Ag 851 806 0.00      
6 Ag 577 546 0.00      
7 Ag 423 401 0.00      
8 Au 717 679 185.54      
9 Au 478 453 54.50      
10 Au 129 122 5.34      
11 Bg 852 807 0.00      
12 Bg 711 673 0.00      
13 Bu 3751 3553 257.57      
14 Bu 1908 1808 398.47      
15 Bu 1390 1317 797.14      
16 Bu 1242 1177 19.31      
17 Bu 680 645 22.99      
18 Bu 279 264 50.67      

Unscaled Zero Point Vibrational Energy (zpe) 11209.5 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 10619.9 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 QCISD/6-31G(2df,p)
ABC
0.19395 0.12908 0.07750

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.053 0.767 0.000
C2 0.053 -0.767 0.000
O3 1.123 1.369 0.000
O4 -1.123 -1.369 0.000
O5 -1.123 1.316 0.000
O6 1.123 -1.316 0.000
H7 1.789 0.664 0.000
H8 -1.789 -0.664 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53821.32122.38901.20172.39201.84512.2492
C21.53822.38901.32122.39201.20172.24921.8451
O31.32122.38903.54122.24622.68460.97023.5509
O42.38901.32123.54122.68462.24623.55090.9702
O51.20172.39202.24622.68463.45912.98362.0883
O62.39201.20172.68462.24623.45912.08832.9836
H71.84512.24920.97023.55092.98362.08833.8158
H82.24921.84513.55090.97022.08832.98363.8158

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 113.112 C1 C2 O6 121.132
C1 O3 H7 106.256 C2 C1 O3 113.112
C2 C1 O5 121.132 C2 O4 H8 106.256
O3 C1 O5 125.756 O4 C2 O6 125.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability