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

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-378.148890
Energy at 298.15K-378.153029
HF Energy-377.770575
Nuclear repulsion energy233.962151
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/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 3671 3671 0.00      
2 Ag 1837 1837 0.00      
3 Ag 1471 1471 0.00      
4 Ag 1234 1234 0.00      
5 Ag 832 832 0.00      
6 Ag 569 569 0.00      
7 Ag 417 417 0.00      
8 Au 717 717 238.46      
9 Au 465 465 62.05      
10 Au 128 128 5.73      
11 Bg 826 826 0.00      
12 Bg 706 706 0.00      
13 Bu 3672 3672 202.21      
14 Bu 1854 1854 401.18      
15 Bu 1363 1363 867.40      
16 Bu 1210 1210 22.63      
17 Bu 677 677 24.18      
18 Bu 276 276 53.45      

Unscaled Zero Point Vibrational Energy (zpe) 10962.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10962.9 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/6-311G*
ABC
0.19303 0.12799 0.07696

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.054 0.769 0.000
C2 0.054 -0.769 0.000
O3 1.125 1.374 0.000
O4 -1.125 -1.374 0.000
O5 -1.125 1.322 0.000
O6 1.125 -1.322 0.000
H7 1.809 0.683 0.000
H8 -1.809 -0.683 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54231.32452.39571.20522.40081.86502.2785
C21.54232.39571.32452.40081.20522.27851.8650
O31.32452.39573.55082.24982.69610.97223.5832
O42.39571.32453.55082.69612.24983.58320.9722
O51.20522.40082.24982.69613.47193.00262.1194
O62.40081.20522.69612.24983.47192.11943.0026
H71.86502.27850.97223.58323.00262.11943.8679
H82.27851.86503.58320.97222.11943.00263.8679

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 113.153 C1 C2 O6 121.319
C1 O3 H7 107.601 C2 C1 O3 113.153
C2 C1 O5 121.319 C2 O4 H8 107.601
O3 C1 O5 125.528 O4 C2 O6 125.528
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability