All results from a given calculation for C2H2O4 (Oxalic Acid)
using model chemistry: CCSD/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 CCSD/aug-cc-pVTZ
| hartrees |
Energy at 0K | -377.788599 |
Energy at 298.15K | |
HF Energy | -376.529344 |
Nuclear repulsion energy | 234.645534 |
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 CCSD/aug-cc-pVTZ
Geometric Data calculated at CCSD/aug-cc-pVTZ
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.053 |
0.767 |
0.000 |
C2 |
0.053 |
-0.767 |
0.000 |
O3 |
1.119 |
1.377 |
0.000 |
O4 |
-1.119 |
-1.377 |
0.000 |
O5 |
-1.119 |
1.316 |
0.000 |
O6 |
1.119 |
-1.316 |
0.000 |
H7 |
1.802 |
0.688 |
0.000 |
H8 |
-1.802 |
-0.688 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
O5 |
O6 |
H7 |
H8 |
C1 | | 1.5379 | 1.3214 | 2.3951 | 1.1997 | 2.3906 | 1.8560 | 2.2748 |
C2 | 1.5379 | | 2.3951 | 1.3214 | 2.3906 | 1.1997 | 2.2748 | 1.8560 | O3 | 1.3214 | 2.3951 | | 3.5496 | 2.2395 | 2.6938 | 0.9701 | 3.5771 | O4 | 2.3951 | 1.3214 | 3.5496 | | 2.6938 | 2.2395 | 3.5771 | 0.9701 | O5 | 1.1997 | 2.3906 | 2.2395 | 2.6938 | | 3.4559 | 2.9878 | 2.1170 | O6 | 2.3906 | 1.1997 | 2.6938 | 2.2395 | 3.4559 | | 2.1170 | 2.9878 | H7 | 1.8560 | 2.2748 | 0.9701 | 3.5771 | 2.9878 | 2.1170 | | 3.8567 | H8 | 2.2748 | 1.8560 | 3.5771 | 0.9701 | 2.1170 | 2.9878 | 3.8567 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O4 |
113.570 |
|
C1 |
C2 |
O6 |
121.180 |
C1 |
O3 |
H7 |
107.184 |
|
C2 |
C1 |
O3 |
113.570 |
C2 |
C1 |
O5 |
121.180 |
|
C2 |
O4 |
H8 |
107.184 |
O3 |
C1 |
O5 |
125.250 |
|
O4 |
C2 |
O6 |
125.250 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability