All results from a given calculation for C2H2O4 (Oxalic Acid)
using model chemistry: MP2=FULL/aug-cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2H |
1Ag |
Energy calculated at MP2=FULL/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -377.890472 |
| Energy at 298.15K | |
| HF Energy | -376.527568 |
| Nuclear repulsion energy | 234.968484 |
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 MP2=FULL/aug-cc-pVTZ
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ
Point Group is C2h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.052 |
0.761 |
0.000 |
| C2 |
0.052 |
-0.761 |
0.000 |
| O3 |
1.122 |
1.364 |
0.000 |
| O4 |
-1.122 |
-1.364 |
0.000 |
| O5 |
-1.122 |
1.317 |
0.000 |
| O6 |
1.122 |
-1.317 |
0.000 |
| H7 |
1.789 |
0.653 |
0.000 |
| H8 |
-1.789 |
-0.653 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
O6 |
H7 |
H8 |
| C1 | | 1.5265 | 1.3196 | 2.3793 | 1.2057 | 2.3870 | 1.8446 | 2.2407 |
C2 | 1.5265 | | 2.3793 | 1.3196 | 2.3870 | 1.2057 | 2.2407 | 1.8446 | O3 | 1.3196 | 2.3793 | | 3.5319 | 2.2448 | 2.6804 | 0.9744 | 3.5420 | O4 | 2.3793 | 1.3196 | 3.5319 | | 2.6804 | 2.2448 | 3.5420 | 0.9744 | O5 | 1.2057 | 2.3870 | 2.2448 | 2.6804 | | 3.4602 | 2.9862 | 2.0802 | O6 | 2.3870 | 1.2057 | 2.6804 | 2.2448 | 3.4602 | | 2.0802 | 2.9862 | H7 | 1.8446 | 2.2407 | 0.9744 | 3.5420 | 2.9862 | 2.0802 | | 3.8100 | H8 | 2.2407 | 1.8446 | 3.5420 | 0.9744 | 2.0802 | 2.9862 | 3.8100 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
O4 |
113.241 |
|
C1 |
C2 |
O6 |
121.337 |
| C1 |
O3 |
H7 |
106.068 |
|
C2 |
C1 |
O3 |
113.241 |
| C2 |
C1 |
O5 |
121.337 |
|
C2 |
O4 |
H8 |
106.068 |
| O3 |
C1 |
O5 |
125.421 |
|
O4 |
C2 |
O6 |
125.421 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability