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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-374.955273
Energy at 298.15K-374.959289
HF Energy-374.235660
Nuclear repulsion energy228.034570
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 MP4/3-21G
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 3387 3285        
2 Ag 1681 1630        
3 Ag 1363 1322        
4 Ag 1173 1138        
5 Ag 733 711        
6 Ag 550 533        
7 Ag 398 386        
8 Au 701 679        
9 Au 449 436        
10 Au 161 156        
11 Bg 782 759        
12 Bg 697 676        
13 Bu 3388 3286        
14 Bu 1722 1670        
15 Bu 1285 1247        
16 Bu 1137 1103        
17 Bu 639 620        
18 Bu 253 246        

Unscaled Zero Point Vibrational Energy (zpe) 10250.2 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 9940.6 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 MP4/3-21G
ABC
0.17988 0.12447 0.07357

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.060 0.775 0.000
C2 0.060 -0.775 0.000
O3 1.165 1.388 0.000
O4 -1.165 -1.388 0.000
O5 -1.165 1.350 0.000
O6 1.165 -1.350 0.000
H7 1.859 0.663 0.000
H8 -1.859 -0.663 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.55561.36942.42951.24582.45321.92252.3039
C21.55562.42951.36942.45321.24582.30391.9225
O31.36942.42953.62422.33052.73801.00403.6543
O42.42951.36943.62422.73802.33053.65431.0040
O51.24582.45322.33052.73803.56653.10162.1293
O62.45321.24582.73802.33053.56652.12933.1016
H71.92252.30391.00403.65433.10162.12933.9482
H82.30391.92253.65431.00402.12933.10163.9482

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 112.164 C1 C2 O6 121.867
C1 O3 H7 107.194 C2 C1 O3 112.164
C2 C1 O5 121.867 C2 O4 H8 107.194
O3 C1 O5 125.968 O4 C2 O6 125.968
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability