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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at CBS-Q
 hartrees
Energy at 0K-377.880060
Energy at 298.15K-377.884741
HF Energy-376.363896
Nuclear repulsion energy237.087560
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 CBS-Q
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 4014 4014 0.00      
2 Ag 2081 2081 0.00      
3 Ag 1623 1623 0.00      
4 Ag 1341 1341 0.00      
5 Ag 919 919 0.00      
6 Ag 615 615 0.00      
7 Ag 458 458 0.00      
8 Au 693 693 306.69      
9 Au 527 527 105.84      
10 Au 124 124 8.12      
11 Bg 925 925 0.00      
12 Bg 684 684 0.00      
13 Bu 4016 4016 317.49      
14 Bu 2066 2066 723.93      
15 Bu 1476 1476 1050.20      
16 Bu 1309 1309 11.60      
17 Bu 744 744 32.44      
18 Bu 303 303 51.44      

Unscaled Zero Point Vibrational Energy (zpe) 11958.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11958.8 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 CBS-Q
ABC
0.19201 0.12731 0.07655

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.031 0.728 0.000
C2 0.031 -0.728 0.000
O3 1.102 1.397 0.000
O4 -1.102 -1.397 0.000
O5 -1.102 1.293 0.000
O6 1.102 -1.293 0.000
H7 1.835 0.790 0.000
H8 -1.835 -0.790 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.45721.31562.37931.21092.31691.86722.3580
C21.45722.37931.31562.31691.21092.35801.8672
O31.31562.37933.55822.20642.68980.95143.6620
O42.37931.31563.55822.68982.20643.66200.9514
O51.21092.31692.20642.68983.39782.97982.2087
O62.31691.21092.68982.20643.39782.20872.9798
H71.86722.35800.95143.66202.97982.20873.9963
H82.35801.86723.66200.95142.20872.97983.9963

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 118.112 C1 C2 O6 120.260
C1 O3 H7 109.861 C2 C1 O3 118.112
C2 C1 O5 120.260 C2 O4 H8 109.861
O3 C1 O5 121.629 O4 C2 O6 121.629
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability