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

using model chemistry: CCD/6-31G

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/6-31G
 hartrees
Energy at 0K-376.837592
Energy at 298.15K-376.841478
HF Energy-376.161634
Nuclear repulsion energy228.686986
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/6-31G
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 3622 3475 0.00      
2 Ag 1790 1718 0.00      
3 Ag 1380 1324 0.00      
4 Ag 1240 1189 0.00      
5 Ag 804 772 0.00      
6 Ag 554 532 0.00      
7 Ag 417 400 0.00      
8 Au 615 591 365.28      
9 Au 428 411 86.20      
10 Au 116 111 4.83      
11 Bg 722 692 0.00      
12 Bg 592 568 0.00      
13 Bu 3622 3475 191.44      
14 Bu 1803 1730 258.07      
15 Bu 1286 1234 735.82      
16 Bu 1184 1136 129.39      
17 Bu 659 632 21.42      
18 Bu 272 261 50.84      

Unscaled Zero Point Vibrational Energy (zpe) 10552.6 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 10125.3 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 CCD/6-31G
ABC
0.18553 0.12204 0.07362

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.051 0.769 0.000
C2 0.051 -0.769 0.000
O3 1.146 1.422 0.000
O4 -1.146 -1.422 0.000
O5 -1.146 1.339 0.000
O6 1.146 -1.339 0.000
H7 1.906 0.800 0.000
H8 -1.906 -0.800 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54071.36412.44921.23472.42441.95802.4292
C21.54072.44921.36412.42441.23472.42921.9580
O31.36412.44923.65312.29372.76160.98273.7755
O42.44921.36413.65312.76162.29373.77550.9827
O51.23472.42442.29372.76163.52563.09992.2701
O62.42441.23472.76162.29373.52562.27013.0999
H71.95802.42920.98273.77553.09992.27014.1347
H82.42921.95803.77550.98272.27013.09994.1347

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 114.811 C1 C2 O6 121.348
C1 O3 H7 112.061 C2 C1 O3 114.811
C2 C1 O5 121.348 C2 O4 H8 112.061
O3 C1 O5 123.841 O4 C2 O6 123.841
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability