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

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-377.320404
Energy at 298.15K-377.324697
HF Energy-376.465009
Nuclear repulsion energy236.372839
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 CID/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 3942 3663 0.00      
2 Ag 2004 1862 0.00      
3 Ag 1574 1462 0.00      
4 Ag 1308 1215 0.00      
5 Ag 894 830 0.00      
6 Ag 599 557 0.00      
7 Ag 445 414 0.00      
8 Au 702 652 275.43      
9 Au 504 469 87.18      
10 Au 125 116 6.63      
11 Bg 890 827 0.00      
12 Bg 691 642 0.00      
13 Bu 3943 3664 259.31      
14 Bu 2001 1860 590.80      
15 Bu 1436 1334 980.54      
16 Bu 1282 1191 11.13      
17 Bu 721 670 29.54      
18 Bu 295 274 52.31      

Unscaled Zero Point Vibrational Energy (zpe) 11678.0 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 10850.1 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 CID/6-311G*
ABC
0.19814 0.12968 0.07838

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.052 0.767 0.000
C2 0.052 -0.767 0.000
O3 1.110 1.370 0.000
O4 -1.110 -1.370 0.000
O5 -1.110 1.305 0.000
O6 1.110 -1.305 0.000
H7 1.806 0.715 0.000
H8 -1.806 -0.715 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53731.30862.38441.18702.37511.85822.2960
C21.53732.38441.30862.37511.18702.29601.8582
O31.30862.38443.52602.22052.67470.95603.5841
O42.38441.30863.52602.67472.22053.58410.9560
O51.18702.37512.22052.67473.42592.97472.1360
O62.37511.18702.67472.22053.42592.13602.9747
H71.85822.29600.95603.58412.97472.13603.8841
H82.29601.85823.58410.95602.13602.97473.8841

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 113.579 C1 C2 O6 120.805
C1 O3 H7 109.293 C2 C1 O3 113.579
C2 C1 O5 120.805 C2 O4 H8 109.293
O3 C1 O5 125.615 O4 C2 O6 125.615
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability