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

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-376.854128
Energy at 298.15K-376.857979
HF Energy-376.159028
Nuclear repulsion energy227.940424
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/6-31G
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 3570 3440 0.00      
2 Ag 1746 1682 0.00      
3 Ag 1358 1309 0.00      
4 Ag 1224 1179 0.00      
5 Ag 786 758 0.00      
6 Ag 545 525 0.00      
7 Ag 411 396 0.00      
8 Au 626 603 357.55      
9 Au 421 405 79.82      
10 Au 115 111 4.99      
11 Bg 711 685 0.00      
12 Bg 604 582 0.00      
13 Bu 3570 3440 178.65      
14 Bu 1751 1688 253.79      
15 Bu 1274 1228 712.79      
16 Bu 1157 1115 119.74      
17 Bu 646 623 20.60      
18 Bu 268 259 51.46      

Unscaled Zero Point Vibrational Energy (zpe) 10391.1 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 10012.8 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/6-31G
ABC
0.18375 0.12162 0.07318

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.052 0.771 0.000
C2 0.052 -0.771 0.000
O3 1.152 1.422 0.000
O4 -1.152 -1.422 0.000
O5 -1.152 1.345 0.000
O6 1.152 -1.345 0.000
H7 1.908 0.789 0.000
H8 -1.908 -0.789 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54471.36872.45281.24072.43451.95982.4241
C21.54472.45281.36872.43451.24072.42411.9598
O31.36872.45283.65962.30462.76730.98563.7747
O42.45281.36873.65962.76732.30463.77470.9856
O51.24072.43452.30462.76733.54203.10932.2647
O62.43451.24072.76732.30463.54202.26473.1093
H71.95982.42410.98563.77473.10932.26474.1289
H82.42411.95983.77470.98562.26473.10934.1289

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 114.544 C1 C2 O6 121.470
C1 O3 H7 111.662 C2 C1 O3 114.544
C2 C1 O5 121.470 C2 O4 H8 111.662
O3 C1 O5 123.985 O4 C2 O6 123.985
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability