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

using model chemistry: MP4=FULL/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=FULL/3-21G
 hartrees
Energy at 0K-374.965306
Energy at 298.15K-374.969323
HF Energy-374.235723
Nuclear repulsion energy228.056332
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=FULL/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 3388 3316        
2 Ag 1681 1645        
3 Ag 1363 1334        
4 Ag 1174 1149        
5 Ag 733 718        
6 Ag 550 538        
7 Ag 398 390        
8 Au 701 686        
9 Au 449 440        
10 Au 161 157        
11 Bg 782 766        
12 Bg 698 683        
13 Bu 3389 3317        
14 Bu 1722 1686        
15 Bu 1285 1258        
16 Bu 1138 1114        
17 Bu 640 626        
18 Bu 253 248        

Unscaled Zero Point Vibrational Energy (zpe) 10251.7 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 10034.4 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=FULL/3-21G
ABC
0.17992 0.12450 0.07358

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/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
C11.55541.36922.42921.24572.45301.92242.3038
C21.55542.42921.36922.45301.24572.30381.9224
O31.36922.42923.62382.33022.73771.00393.6539
O42.42921.36923.62382.73772.33023.65391.0039
O51.24572.45302.33022.73773.56633.10152.1292
O62.45301.24572.73772.33023.56632.12923.1015
H71.92242.30381.00393.65393.10152.12923.9480
H82.30381.92243.65391.00392.12923.10153.9480

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 112.165 C1 C2 O6 121.868
C1 O3 H7 107.203 C2 C1 O3 112.165
C2 C1 O5 121.868 C2 O4 H8 107.203
O3 C1 O5 125.968 O4 C2 O6 125.968
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability