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

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-377.439442
Energy at 298.15K-377.443565
HF Energy-376.404093
Nuclear repulsion energy232.956168
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 CCSD(T)/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 3670 3592        
2 Ag 1861 1821        
3 Ag 1497 1466        
4 Ag 1255 1229        
5 Ag 835 817        
6 Ag 569 557        
7 Ag 408 400        
8 Au 702 687        
9 Au 463 454        
10 Au 134 131        
11 Bg 825 807        
12 Bg 699 684        
13 Bu 3675 3597        
14 Bu 1869 1830        
15 Bu 1380 1350        
16 Bu 1220 1194        
17 Bu 669 655        
18 Bu 261 255        

Unscaled Zero Point Vibrational Energy (zpe) 10995.4 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 10762.3 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 CCSD(T)/cc-pVDZ
ABC
0.19071 0.12734 0.07636

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.053 0.771 0.000
C2 0.053 -0.771 0.000
O3 1.133 1.379 0.000
O4 -1.133 -1.379 0.000
O5 -1.133 1.325 0.000
O6 1.133 -1.325 0.000
H7 1.788 0.650 0.000
H8 -1.788 -0.650 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54481.33332.40561.21392.40831.84482.2421
C21.54482.40561.33332.40831.21392.24211.8448
O31.33332.40563.56972.26672.70440.97953.5565
O42.40561.33333.56972.70442.26673.55650.9795
O51.21392.40832.26672.70443.48722.99762.0813
O62.40831.21392.70442.26673.48722.08132.9976
H71.84482.24210.97953.55652.99762.08133.8045
H82.24211.84483.55650.97952.08132.99763.8045

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 113.199 C1 C2 O6 121.149
C1 O3 H7 104.776 C2 C1 O3 113.199
C2 C1 O5 121.149 C2 O4 H8 104.776
O3 C1 O5 125.652 O4 C2 O6 125.652
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability