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

using model chemistry: QCISD(T)/6-31G*

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)/6-31G*
 hartrees
Energy at 0K-377.369361
Energy at 298.15K-377.373414
HF Energy-376.361213
Nuclear repulsion energy232.458383
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)/6-31G*
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 3594 3447        
2 Ag 1857 1782        
3 Ag 1493 1432        
4 Ag 1258 1207        
5 Ag 830 797        
6 Ag 567 544        
7 Ag 418 401        
8 Au 702 674        
9 Au 447 429        
10 Au 124 119        
11 Bg 765 733        
12 Bg 683 656        
13 Bu 3597 3451        
14 Bu 1868 1792        
15 Bu 1375 1319        
16 Bu 1224 1174        
17 Bu 660 633        
18 Bu 279 267        

Unscaled Zero Point Vibrational Energy (zpe) 10870.1 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 10427.6 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)/6-31G*
ABC
0.19010 0.12691 0.07610

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.052 0.769 0.000
C2 0.052 -0.769 0.000
O3 1.134 1.382 0.000
O4 -1.134 -1.382 0.000
O5 -1.134 1.327 0.000
O6 1.134 -1.327 0.000
H7 1.818 0.673 0.000
H8 -1.818 -0.673 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54121.33492.40771.21732.40801.87202.2798
C21.54122.40771.33492.40801.21732.27981.8720
O31.33492.40773.57532.26812.70920.98493.5966
O42.40771.33493.57532.70922.26813.59660.9849
O51.21732.40802.26812.70923.49073.02282.1141
O62.40801.21732.70922.26813.49072.11413.0228
H71.87202.27980.98493.59663.02282.11413.8767
H82.27981.87203.59660.98492.11413.02283.8767

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 113.488 C1 C2 O6 121.158
C1 O3 H7 106.624 C2 C1 O3 113.488
C2 C1 O5 121.158 C2 O4 H8 106.624
O3 C1 O5 125.355 O4 C2 O6 125.355
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability