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

using model chemistry: MP2=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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-377.641132
Energy at 298.15K-377.645271
HF Energy-376.473442
Nuclear repulsion energy234.106913
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/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 3725 3533 0.00      
2 Ag 1841 1746 0.00      
3 Ag 1485 1408 0.00      
4 Ag 1251 1186 0.00      
5 Ag 841 798 0.00      
6 Ag 575 546 0.00      
7 Ag 413 392 0.00      
8 Au 701 665 197.20      
9 Au 464 440 54.87      
10 Au 130 123 4.36      
11 Bg 825 782 0.00      
12 Bg 691 656 0.00      
13 Bu 3730 3538 280.51      
14 Bu 1866 1770 356.07      
15 Bu 1370 1300 789.27      
16 Bu 1225 1162 19.63      
17 Bu 679 644 24.15      
18 Bu 268 254 53.93      

Unscaled Zero Point Vibrational Energy (zpe) 11039.4 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 10472.0 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/6-311G**
ABC
0.19260 0.12855 0.07710

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.053 0.768 0.000
C2 0.053 -0.768 0.000
O3 1.127 1.370 0.000
O4 -1.127 -1.370 0.000
O5 -1.127 1.322 0.000
O6 1.127 -1.322 0.000
H7 1.780 0.650 0.000
H8 -1.780 -0.650 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53881.32512.39221.20862.39971.83702.2342
C21.53882.39221.32512.39971.20862.23421.8370
O31.32512.39223.54812.25492.69170.97203.5400
O42.39221.32513.54812.69172.25493.54000.9720
O51.20862.39972.25492.69173.47432.98392.0769
O62.39971.20862.69172.25493.47432.07692.9839
H71.83702.23420.97203.54002.98392.07693.7900
H82.23421.83703.54000.97202.07692.98393.7900

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 113.077 C1 C2 O6 121.251
C1 O3 H7 105.164 C2 C1 O3 113.077
C2 C1 O5 121.251 C2 O4 H8 105.164
O3 C1 O5 125.672 O4 C2 O6 125.672
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability