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

using model chemistry: B2PLYP=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 B2PLYP=FULL/3-21G*
 hartrees
Energy at 0K-375.792324
Energy at 298.15K-375.796467
HF Energy-375.554455
Nuclear repulsion energy230.835253
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 B2PLYP=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 3381 3381 0.00      
2 Ag 1751 1751 0.00      
3 Ag 1385 1385 0.00      
4 Ag 1202 1202 0.00      
5 Ag 774 774 0.00      
6 Ag 571 571 0.00      
7 Ag 406 406 0.00      
8 Au 734 734 292.06      
9 Au 473 473 40.27      
10 Au 168 168 2.96      
11 Bg 821 821 0.00      
12 Bg 731 731 0.00      
13 Bu 3383 3383 175.18      
14 Bu 1797 1797 176.56      
15 Bu 1299 1299 796.08      
16 Bu 1184 1184 58.30      
17 Bu 655 655 20.70      
18 Bu 259 259 65.60      

Unscaled Zero Point Vibrational Energy (zpe) 10486.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10486.3 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 B2PLYP=FULL/3-21G*
ABC
0.18368 0.12830 0.07554

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.057 0.764 0.000
C2 0.057 -0.764 0.000
O3 1.153 1.369 0.000
O4 -1.153 -1.369 0.000
O5 -1.153 1.328 0.000
O6 1.153 -1.328 0.000
H7 1.849 0.646 0.000
H8 -1.849 -0.646 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53241.35242.39811.23232.41631.90932.2803
C21.53242.39811.35242.41631.23232.28031.9093
O31.35242.39813.57932.30592.69651.00343.6152
O42.39811.35243.57932.69652.30593.61521.0034
O51.23232.41632.30592.69653.51653.07792.0928
O62.41631.23232.69652.30593.51652.09283.0779
H71.90932.28031.00343.61523.07792.09283.9168
H82.28031.90933.61521.00342.09283.07793.9168

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 112.310 C1 C2 O6 121.468
C1 O3 H7 107.351 C2 C1 O3 112.310
C2 C1 O5 121.468 C2 O4 H8 107.351
O3 C1 O5 126.221 O4 C2 O6 126.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability