All results from a given calculation for C3H2O3 (vinylene carbonate)
using model chemistry: CCSD(T)=FULL/cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CCSD(T)=FULL/cc-pVTZ
| | hartrees |
| Energy at 0K | -340.759109 |
| Energy at 298.15K | |
| HF Energy | -339.464270 |
| Nuclear repulsion energy | 229.880227 |
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(T)=FULL/cc-pVTZ
Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.780 |
| O2 |
0.000 |
0.000 |
1.966 |
| O3 |
0.000 |
1.108 |
-0.019 |
| O4 |
0.000 |
-1.108 |
-0.019 |
| C5 |
0.000 |
0.664 |
-1.326 |
| C6 |
0.000 |
-0.664 |
-1.326 |
| H7 |
0.000 |
1.399 |
-2.102 |
| H8 |
0.000 |
-1.399 |
-2.102 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
| C1 | | 1.1859 | 1.3659 | 1.3659 | 2.2081 | 2.2081 | 3.2032 | 3.2032 |
O2 | 1.1859 | | 2.2730 | 2.2730 | 3.3580 | 3.3580 | 4.3013 | 4.3013 | O3 | 1.3659 | 2.2730 | | 2.2159 | 1.3802 | 2.2022 | 2.1031 | 3.2591 | O4 | 1.3659 | 2.2730 | 2.2159 | | 2.2022 | 1.3802 | 3.2591 | 2.1031 | C5 | 2.2081 | 3.3580 | 1.3802 | 2.2022 | | 1.3289 | 1.0683 | 2.2042 | C6 | 2.2081 | 3.3580 | 2.2022 | 1.3802 | 1.3289 | | 2.2042 | 1.0683 | H7 | 3.2032 | 4.3013 | 2.1031 | 3.2591 | 1.0683 | 2.2042 | | 2.7975 | H8 | 3.2032 | 4.3013 | 3.2591 | 2.1031 | 2.2042 | 1.0683 | 2.7975 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
O3 |
C5 |
107.046 |
|
C1 |
O4 |
C6 |
107.046 |
| O2 |
C1 |
O3 |
125.790 |
|
O2 |
C1 |
O4 |
125.790 |
| O3 |
C1 |
O4 |
108.421 |
|
O3 |
C5 |
C6 |
108.744 |
| O3 |
C5 |
H7 |
117.833 |
|
O4 |
C6 |
C5 |
108.744 |
| O4 |
C6 |
H8 |
117.833 |
|
C5 |
C6 |
H8 |
133.423 |
| C6 |
C5 |
H7 |
133.423 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability