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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-378.011894
Energy at 298.15K-378.015998
HF Energy-377.681320
Nuclear repulsion energy233.535869
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/6-31G**
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 3680 3680 0.00      
2 Ag 1848 1848 0.00      
3 Ag 1479 1479 0.00      
4 Ag 1244 1244 0.00      
5 Ag 836 836 0.00      
6 Ag 570 570 0.00      
7 Ag 413 413 0.00      
8 Au 718 718 212.01      
9 Au 455 455 56.84      
10 Au 130 130 5.67      
11 Bg 791 791 0.00      
12 Bg 705 705 0.00      
13 Bu 3684 3684 246.11      
14 Bu 1868 1868 357.45      
15 Bu 1359 1359 846.46      
16 Bu 1228 1228 8.19      
17 Bu 668 668 22.25      
18 Bu 270 270 54.65      

Unscaled Zero Point Vibrational Energy (zpe) 10972.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10972.5 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/6-31G**
ABC
0.19144 0.12827 0.07681

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.052 0.767 0.000
C2 0.052 -0.767 0.000
O3 1.130 1.371 0.000
O4 -1.130 -1.371 0.000
O5 -1.130 1.323 0.000
O6 1.130 -1.323 0.000
H7 1.803 0.663 0.000
H8 -1.803 -0.663 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53721.32712.39481.21352.40101.85702.2610
C21.53722.39481.32712.40101.21352.26101.8570
O31.32712.39483.55372.26032.69470.97663.5693
O42.39481.32713.55372.69472.26033.56930.9766
O51.21352.40102.26032.69473.48023.00582.0976
O62.40101.21352.69472.26033.48022.09763.0058
H71.85702.26100.97663.56933.00582.09763.8416
H82.26101.85703.56930.97662.09763.00583.8416

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 113.251 C1 C2 O6 121.139
C1 O3 H7 106.444 C2 C1 O3 113.251
C2 C1 O5 121.139 C2 O4 H8 106.444
O3 C1 O5 125.609 O4 C2 O6 125.609
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability