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

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

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-pVTZ
 hartrees
Energy at 0K-377.902447
Energy at 298.15K-377.906634
HF Energy-376.521967
Nuclear repulsion energy234.833397
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-pVTZ
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 3688 3529        
2 Ag 1855 1775        
3 Ag 1483 1419        
4 Ag 1254 1200        
5 Ag 839 803        
6 Ag 574 549        
7 Ag 416 398        
8 Au 718 687        
9 Au 476 456        
10 Au 131 125        
11 Bg 849 813        
12 Bg 719 688        
13 Bu 3693 3534        
14 Bu 1870 1789        
15 Bu 1361 1303        
16 Bu 1226 1173        
17 Bu 679 649        
18 Bu 269 258        

Unscaled Zero Point Vibrational Energy (zpe) 11049.7 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 10573.5 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-pVTZ
ABC
0.19382 0.12948 0.07762

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.054 0.763 0.000
C2 0.054 -0.763 0.000
O3 1.123 1.367 0.000
O4 -1.123 -1.367 0.000
O5 -1.123 1.315 0.000
O6 1.123 -1.315 0.000
H7 1.786 0.655 0.000
H8 -1.786 -0.655 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.52991.32282.38371.20372.38821.84232.2384
C21.52992.38371.32282.38821.20372.23841.8423
O31.32282.38373.53882.24722.68220.97253.5425
O42.38371.32283.53882.68222.24723.54250.9725
O51.20372.38822.24722.68223.45902.98282.0783
O62.38821.20372.68222.24723.45902.07832.9828
H71.84232.23840.97253.54252.98282.07833.8037
H82.23841.84233.54250.97252.07832.98283.8037

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 113.154 C1 C2 O6 121.309
C1 O3 H7 105.750 C2 C1 O3 113.154
C2 C1 O5 121.309 C2 O4 H8 105.750
O3 C1 O5 125.537 O4 C2 O6 125.537
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability