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

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/6-31G
 hartrees
Energy at 0K-377.744312
Energy at 298.15K 
HF Energy-377.502862
Nuclear repulsion energy229.638587
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=FULLultrafine/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 3547 3547 0.00      
2 Ag 1728 1728 0.00      
3 Ag 1365 1365 0.00      
4 Ag 1210 1210 0.00      
5 Ag 797 797 0.00      
6 Ag 553 553 0.00      
7 Ag 411 411 0.00      
8 Au 676 676 336.56      
9 Au 436 436 66.64      
10 Au 127 127 6.28      
11 Bg 748 748 0.00      
12 Bg 659 659 0.00      
13 Bu 3547 3547 195.28      
14 Bu 1753 1753 254.78      
15 Bu 1260 1260 802.86      
16 Bu 1177 1177 43.29      
17 Bu 649 649 19.64      
18 Bu 266 266 57.71      

Unscaled Zero Point Vibrational Energy (zpe) 10454.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10454.8 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=FULLultrafine/6-31G
ABC
0.18502 0.12461 0.07446

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.051 0.764 0.000
C2 0.051 -0.764 0.000
O3 1.147 1.397 0.000
O4 -1.147 -1.397 0.000
O5 -1.147 1.339 0.000
O6 1.147 -1.339 0.000
H7 1.891 0.750 0.000
H8 -1.891 -0.750 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53061.35552.42261.23812.42031.94202.3820
C21.53062.42261.35552.42031.23812.38201.9420
O31.35552.42263.61532.29532.73600.98583.7198
O42.42261.35553.61532.73602.29533.71980.9858
O51.23812.42032.29532.73603.52683.09482.2170
O62.42031.23812.73602.29533.52682.21703.0948
H71.94202.38200.98583.71983.09482.21704.0678
H82.38201.94203.71980.98582.21703.09484.0678

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 114.020 C1 C2 O6 121.535
C1 O3 H7 111.100 C2 C1 O3 114.020
C2 C1 O5 121.535 C2 O4 H8 111.100
O3 C1 O5 124.445 O4 C2 O6 124.445
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability