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

using model chemistry: B2PLYP=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-378.167444
Energy at 298.15K-378.171574
HF Energy-377.784716
Nuclear repulsion energy234.125931
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/6-311G**
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 3685 3685 0.00      
2 Ag 1836 1836 0.00      
3 Ag 1463 1463 0.00      
4 Ag 1237 1237 0.00      
5 Ag 833 833 0.00      
6 Ag 570 570 0.00      
7 Ag 411 411 0.00      
8 Au 706 706 201.31      
9 Au 463 463 55.62      
10 Au 129 129 5.32      
11 Bg 824 824 0.00      
12 Bg 699 699 0.00      
13 Bu 3689 3689 264.37      
14 Bu 1855 1855 406.76      
15 Bu 1358 1358 805.11      
16 Bu 1212 1212 25.60      
17 Bu 677 677 23.58      
18 Bu 268 268 54.77      

Unscaled Zero Point Vibrational Energy (zpe) 10956.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10956.8 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 B2PLYP=FULL/6-311G**
ABC
0.19300 0.12835 0.07709

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.054 0.769 0.000
C2 0.054 -0.769 0.000
O3 1.125 1.373 0.000
O4 -1.125 -1.373 0.000
O5 -1.125 1.320 0.000
O6 1.125 -1.320 0.000
H7 1.794 0.666 0.000
H8 -1.794 -0.666 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54111.32482.39451.20532.39861.85072.2554
C21.54112.39451.32482.39861.20532.25541.8507
O31.32482.39453.55012.25152.69270.97313.5607
O42.39451.32483.55012.69272.25153.56070.9731
O51.20532.39862.25152.69273.46952.99202.0954
O62.39861.20532.69272.25153.46952.09542.9920
H71.85072.25540.97313.56072.99202.09543.8273
H82.25541.85073.56070.97312.09542.99203.8273

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 113.130 C1 C2 O6 121.219
C1 O3 H7 106.286 C2 C1 O3 113.130
C2 C1 O5 121.219 C2 O4 H8 106.286
O3 C1 O5 125.651 O4 C2 O6 125.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability