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

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-377.509105
Energy at 298.15K-377.513245
HF Energy-376.460565
Nuclear repulsion energy233.805205
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 QCISD/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 3746 3586 0.00      
2 Ag 1889 1809 0.00      
3 Ag 1501 1437 0.00      
4 Ag 1261 1207 0.00      
5 Ag 844 808 0.00      
6 Ag 573 548 0.00      
7 Ag 425 407 0.00      
8 Au 689 660 246.42      
9 Au 471 451 72.93      
10 Au 123 117 5.39      
11 Bg 831 796 0.00      
12 Bg 675 646 0.00      
13 Bu 3747 3588 193.06      
14 Bu 1890 1810 426.08      
15 Bu 1386 1327 859.53      
16 Bu 1225 1173 29.76      
17 Bu 684 655 25.91      
18 Bu 282 270 49.27      

Unscaled Zero Point Vibrational Energy (zpe) 11122.0 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 10648.2 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 QCISD/6-311G*
ABC
0.19360 0.12711 0.07673

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.054 0.772 0.000
C2 0.054 -0.772 0.000
O3 1.123 1.382 0.000
O4 -1.123 -1.382 0.000
O5 -1.123 1.322 0.000
O6 1.123 -1.322 0.000
H7 1.811 0.701 0.000
H8 -1.811 -0.701 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54821.32522.40491.20272.40251.86642.2934
C21.54822.40491.32522.40251.20272.29341.8664
O31.32522.40493.56122.24692.70420.96833.5983
O42.40491.32523.56122.70422.24693.59830.9683
O51.20272.40252.24692.70423.46982.99962.1370
O62.40251.20272.70422.24693.46982.13702.9996
H71.86642.29340.96833.59832.99962.13703.8844
H82.29341.86643.59830.96832.13702.99963.8844

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 113.417 C1 C2 O6 121.193
C1 O3 H7 107.920 C2 C1 O3 113.417
C2 C1 O5 121.193 C2 O4 H8 107.920
O3 C1 O5 125.390 O4 C2 O6 125.390
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability