All results from a given calculation for C3H2O3 (vinylene carbonate)
using model chemistry: CCD/daug-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 CCD/daug-cc-pVTZ
| | hartrees |
| Energy at 0K | -340.632649 |
| Energy at 298.15K | |
| HF Energy | -339.470812 |
| Nuclear repulsion energy | 230.461017 |
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/daug-cc-pVTZ
Geometric Data calculated at CCD/daug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.779 |
| O2 |
0.000 |
0.000 |
1.961 |
| O3 |
0.000 |
1.102 |
-0.016 |
| O4 |
0.000 |
-1.102 |
-0.016 |
| C5 |
0.000 |
0.663 |
-1.325 |
| C6 |
0.000 |
-0.663 |
-1.325 |
| H7 |
0.000 |
1.402 |
-2.101 |
| H8 |
0.000 |
-1.402 |
-2.101 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
| C1 | | 1.1826 | 1.3586 | 1.3586 | 2.2055 | 2.2055 | 3.2030 | 3.2030 |
O2 | 1.1826 | | 2.2638 | 2.2638 | 3.3524 | 3.3524 | 4.2975 | 4.2975 | O3 | 1.3586 | 2.2638 | | 2.2033 | 1.3802 | 2.1965 | 2.1062 | 3.2582 | O4 | 1.3586 | 2.2638 | 2.2033 | | 2.1965 | 1.3802 | 3.2582 | 2.1062 | C5 | 2.2055 | 3.3524 | 1.3802 | 2.1965 | | 1.3251 | 1.0722 | 2.2060 | C6 | 2.2055 | 3.3524 | 2.1965 | 1.3802 | 1.3251 | | 2.2060 | 1.0722 | H7 | 3.2030 | 4.2975 | 2.1062 | 3.2582 | 1.0722 | 2.2060 | | 2.8047 | H8 | 3.2030 | 4.2975 | 3.2582 | 2.1062 | 2.2060 | 1.0722 | 2.8047 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
O3 |
C5 |
107.268 |
|
C1 |
O4 |
C6 |
107.268 |
| O2 |
C1 |
O3 |
125.818 |
|
O2 |
C1 |
O4 |
125.818 |
| O3 |
C1 |
O4 |
108.365 |
|
O3 |
C5 |
C6 |
108.550 |
| O3 |
C5 |
H7 |
117.820 |
|
O4 |
C6 |
C5 |
108.550 |
| O4 |
C6 |
H8 |
117.820 |
|
C5 |
C6 |
H8 |
133.630 |
| C6 |
C5 |
H7 |
133.630 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability