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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G*
 hartrees
Energy at 0K-377.612303
Energy at 298.15K-377.616458
HF Energy-376.458916
Nuclear repulsion energy233.825224
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 MP2=FULL/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 3702 3506 0.00      
2 Ag 1839 1742 0.00      
3 Ag 1490 1411 0.00      
4 Ag 1242 1176 0.00      
5 Ag 840 795 0.00      
6 Ag 574 543 0.00      
7 Ag 423 401 0.00      
8 Au 711 674 242.58      
9 Au 467 443 64.63      
10 Au 128 121 5.10      
11 Bg 829 785 0.00      
12 Bg 695 658 0.00      
13 Bu 3705 3509 229.14      
14 Bu 1862 1764 354.24      
15 Bu 1369 1296 873.47      
16 Bu 1221 1157 11.93      
17 Bu 679 643 24.26      
18 Bu 282 267 52.06      

Unscaled Zero Point Vibrational Energy (zpe) 11028.4 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 10445.0 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 MP2=FULL/6-311G*
ABC
0.19267 0.12794 0.07688

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.053 0.769 0.000
C2 0.053 -0.769 0.000
O3 1.126 1.372 0.000
O4 -1.126 -1.372 0.000
O5 -1.126 1.325 0.000
O6 1.126 -1.325 0.000
H7 1.805 0.679 0.000
H8 -1.805 -0.679 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54081.32422.39451.20882.40301.86062.2728
C21.54082.39451.32422.40301.20882.27281.8606
O31.32422.39453.54972.25202.69760.97123.5773
O42.39451.32423.54972.69762.25203.57730.9712
O51.20882.40302.25202.69763.47813.00182.1161
O62.40301.20882.69762.25203.47812.11613.0018
H71.86062.27280.97123.57733.00182.11613.8576
H82.27281.86063.57730.97122.11613.00183.8576

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 113.180 C1 C2 O6 121.369
C1 O3 H7 107.304 C2 C1 O3 113.180
C2 C1 O5 121.369 C2 O4 H8 107.304
O3 C1 O5 125.451 O4 C2 O6 125.451
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability