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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-377.996976
Energy at 298.15K-378.001078
HF Energy-377.669103
Nuclear repulsion energy233.398240
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 3598 3412 0.00      
2 Ag 1848 1753 0.00      
3 Ag 1488 1412 0.00      
4 Ag 1248 1184 0.00      
5 Ag 834 791 0.00      
6 Ag 570 541 0.00      
7 Ag 415 394 0.00      
8 Au 724 687 219.14      
9 Au 456 432 59.08      
10 Au 131 124 5.64      
11 Bg 793 752 0.00      
12 Bg 709 672 0.00      
13 Bu 3601 3416 245.13      
14 Bu 1869 1773 350.63      
15 Bu 1372 1301 853.63      
16 Bu 1229 1165 14.35      
17 Bu 667 633 22.41      
18 Bu 274 260 53.44      

Unscaled Zero Point Vibrational Energy (zpe) 10913.7 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 10350.6 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
0.19126 0.12818 0.07674

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 -0.056 0.773 0.000
C2 0.056 -0.773 0.000
O3 1.126 1.371 0.000
O4 -1.126 -1.371 0.000
O5 -1.126 1.332 0.000
O6 1.126 -1.332 0.000
H7 1.813 0.679 0.000
H8 -1.813 -0.679 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.55001.32472.39641.20792.41451.87112.2793
C21.55002.39641.32472.41451.20792.27931.8711
O31.32472.39643.54852.25302.70330.97503.5834
O42.39641.32473.54852.70332.25303.58340.9750
O51.20792.41452.25302.70333.48933.01112.1251
O62.41451.20792.70332.25303.48932.12513.0111
H71.87112.27930.97503.58343.01112.12513.8717
H82.27931.87113.58340.97502.12513.01113.8717

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 112.707 C1 C2 O6 121.709
C1 O3 H7 107.939 C2 C1 O3 112.707
C2 C1 O5 121.709 C2 O4 H8 107.939
O3 C1 O5 125.584 O4 C2 O6 125.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability