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

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-377.369507
Energy at 298.15K-377.373575
HF Energy-376.389376
Nuclear repulsion energy233.233192
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 CCD/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 3801 3582 0.00      
2 Ag 1903 1793 0.00      
3 Ag 1495 1408 0.00      
4 Ag 1263 1190 0.00      
5 Ag 850 801 0.00      
6 Ag 571 538 0.00      
7 Ag 423 399 0.00      
8 Au 664 625 227.30      
9 Au 468 441 78.37      
10 Au 113 107 6.22      
11 Bg 789 743 0.00      
12 Bg 646 608 0.00      
13 Bu 3805 3585 268.36      
14 Bu 1912 1802 503.27      
15 Bu 1366 1287 841.02      
16 Bu 1238 1167 17.30      
17 Bu 678 639 24.98      
18 Bu 277 261 48.78      

Unscaled Zero Point Vibrational Energy (zpe) 11129.6 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 10487.4 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 CCD/6-31+G**
ABC
0.19291 0.12654 0.07642

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.050 0.769 0.000
C2 0.050 -0.769 0.000
O3 1.125 1.389 0.000
O4 -1.125 -1.389 0.000
O5 -1.125 1.322 0.000
O6 1.125 -1.322 0.000
H7 1.824 0.714 0.000
H8 -1.824 -0.714 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54151.32892.41091.20862.39881.87542.3125
C21.54152.41091.32892.39881.20862.31251.8754
O31.32892.41093.57502.25122.71100.97153.6226
O42.41091.32893.57502.71102.25123.62260.9715
O51.20862.39882.25122.71103.47193.01132.1531
O62.39881.20862.71102.25123.47192.15313.0113
H71.87542.31250.97153.62263.01132.15313.9183
H82.31251.87543.62260.97152.15313.01133.9183

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 114.059 C1 C2 O6 120.970
C1 O3 H7 108.218 C2 C1 O3 114.059
C2 C1 O5 120.970 C2 O4 H8 108.218
O3 C1 O5 124.971 O4 C2 O6 124.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability