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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-377.341629
Energy at 298.15K-377.345772
HF Energy-376.379406
Nuclear repulsion energy234.053763
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 MP3/6-31+G**
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 3830 3564 0.00      
2 Ag 1943 1808 0.00      
3 Ag 1529 1423 0.00      
4 Ag 1284 1195 0.00      
5 Ag 863 803 0.00      
6 Ag 582 542 0.00      
7 Ag 426 397 0.00      
8 Au 694 646 232.11      
9 Au 463 431 67.32      
10 Au 124 116 5.64      
11 Bg 792 737 0.00      
12 Bg 680 633 0.00      
13 Bu 3834 3567 251.89      
14 Bu 1953 1818 425.39      
15 Bu 1393 1296 890.71      
16 Bu 1263 1175 9.89      
17 Bu 685 637 25.85      
18 Bu 280 261 50.91      

Unscaled Zero Point Vibrational Energy (zpe) 11308.4 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 10522.5 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 MP3/6-31+G**
ABC
0.19325 0.12811 0.07704

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.052 0.771 0.000
C2 0.052 -0.771 0.000
O3 1.123 1.378 0.000
O4 -1.123 -1.378 0.000
O5 -1.123 1.323 0.000
O6 1.123 -1.323 0.000
H7 1.809 0.697 0.000
H8 -1.809 -0.697 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54481.32302.40081.20512.40111.86312.2893
C21.54482.40081.32302.40111.20512.28931.8631
O31.32302.40083.55552.24692.70130.96723.5922
O42.40081.32303.55552.70132.24693.59220.9672
O51.20512.40112.24692.70133.47122.99882.1333
O62.40111.20512.70132.24693.47122.13332.9988
H71.86312.28930.96723.59222.99882.13333.8778
H82.28931.86313.59220.96722.13332.99883.8778

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 113.461 C1 C2 O6 121.165
C1 O3 H7 107.871 C2 C1 O3 113.461
C2 C1 O5 121.165 C2 O4 H8 107.871
O3 C1 O5 125.374 O4 C2 O6 125.374
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability