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

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-371.626707
Energy at 298.15K-371.629852
HF Energy-371.287239
Nuclear repulsion energy224.255600
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 MP2=FULL/STO-3G
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 3775 3356 0.00      
2 Ag 1839 1634 0.00      
3 Ag 1561 1388 0.00      
4 Ag 1292 1149 0.00      
5 Ag 800 711 0.00      
6 Ag 559 497 0.00      
7 Ag 300 266 0.00      
8 Au 674 599 128.05      
9 Au 387 344 28.65      
10 Au 139 123 0.54      
11 Bg 730 649 0.00      
12 Bg 663 590 0.00      
13 Bu 3779 3359 4.74      
14 Bu 1856 1650 31.70      
15 Bu 1491 1326 319.22      
16 Bu 1216 1081 93.27      
17 Bu 614 546 21.45      
18 Bu 56 49 28.16      

Unscaled Zero Point Vibrational Energy (zpe) 10865.2 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 9658.1 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 MP2=FULL/STO-3G
ABC
0.17516 0.11906 0.07088

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.063 0.793 0.000
C2 0.063 -0.793 0.000
O3 1.185 1.431 0.000
O4 -1.185 -1.431 0.000
O5 -1.185 1.369 0.000
O6 1.185 -1.369 0.000
H7 1.805 0.618 0.000
H8 -1.805 -0.618 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.59081.40162.49111.26142.49621.87572.2415
C21.59082.49111.40162.49621.26142.24151.8757
O31.40162.49113.71612.37082.80021.02243.6245
O42.49111.40163.71612.80022.37083.62451.0224
O51.26142.49622.37082.80023.62123.08252.0814
O62.49621.26142.80022.37083.62122.08143.0825
H71.87572.24151.02243.62453.08252.08143.8150
H82.24151.87573.62451.02242.08143.08253.8150

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 112.557 C1 C2 O6 121.708
C1 O3 H7 100.219 C2 C1 O3 112.557
C2 C1 O5 121.708 C2 O4 H8 100.219
O3 C1 O5 125.734 O4 C2 O6 125.734
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability