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

using model chemistry: QCISD(T)=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at QCISD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-377.453860
Energy at 298.15K-377.457985
HF Energy-376.404094
Nuclear repulsion energy232.993915
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 QCISD(T)=FULL/cc-pVDZ
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 3668 3517        
2 Ag 1859 1783        
3 Ag 1495 1434        
4 Ag 1254 1203        
5 Ag 834 799        
6 Ag 569 545        
7 Ag 408 392        
8 Au 704 676        
9 Au 463 444        
10 Au 134 129        
11 Bg 825 791        
12 Bg 703 674        
13 Bu 3673 3522        
14 Bu 1867 1791        
15 Bu 1378 1321        
16 Bu 1218 1169        
17 Bu 668 641        
18 Bu 261 250        

Unscaled Zero Point Vibrational Energy (zpe) 10990.1 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 10539.5 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 QCISD(T)=FULL/cc-pVDZ
ABC
0.19070 0.12745 0.07639

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.053 0.770 0.000
C2 0.053 -0.770 0.000
O3 1.133 1.378 0.000
O4 -1.133 -1.378 0.000
O5 -1.133 1.325 0.000
O6 1.133 -1.325 0.000
H7 1.787 0.649 0.000
H8 -1.787 -0.649 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54391.33322.40431.21412.40791.84422.2403
C21.54392.40431.33322.40791.21412.24031.8442
O31.33322.40433.56832.26682.70340.97933.5547
O42.40431.33323.56832.70342.26683.55470.9793
O51.21412.40792.26682.70343.48722.99722.0797
O62.40791.21412.70342.26683.48722.07972.9972
H71.84422.24030.97933.55472.99722.07973.8022
H82.24031.84423.55470.97932.07972.99723.8022

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 113.170 C1 C2 O6 121.177
C1 O3 H7 104.746 C2 C1 O3 113.170
C2 C1 O5 121.177 C2 O4 H8 104.746
O3 C1 O5 125.653 O4 C2 O6 125.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability