All results from a given calculation for C3H2O3 (vinylene carbonate)
using model chemistry: QCISD/aug-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 QCISD/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -340.644836 |
| Energy at 298.15K | |
| HF Energy | -339.469090 |
| Nuclear repulsion energy | 229.879518 |
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/aug-cc-pVTZ
Geometric Data calculated at QCISD/aug-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 |
1.967 |
| O3 |
0.000 |
1.106 |
-0.017 |
| O4 |
0.000 |
-1.106 |
-0.017 |
| C5 |
0.000 |
0.664 |
-1.328 |
| C6 |
0.000 |
-0.664 |
-1.328 |
| H7 |
0.000 |
1.403 |
-2.104 |
| H8 |
0.000 |
-1.403 |
-2.104 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
| C1 | | 1.1863 | 1.3634 | 1.3634 | 2.2100 | 2.2100 | 3.2076 | 3.2076 |
O2 | 1.1863 | | 2.2713 | 2.2713 | 3.3604 | 3.3604 | 4.3057 | 4.3057 | O3 | 1.3634 | 2.2713 | | 2.2113 | 1.3828 | 2.2015 | 2.1077 | 3.2633 | O4 | 1.3634 | 2.2713 | 2.2113 | | 2.2015 | 1.3828 | 3.2633 | 2.1077 | C5 | 2.2100 | 3.3604 | 1.3828 | 2.2015 | | 1.3271 | 1.0724 | 2.2079 | C6 | 2.2100 | 3.3604 | 2.2015 | 1.3828 | 1.3271 | | 2.2079 | 1.0724 | H7 | 3.2076 | 4.3057 | 2.1077 | 3.2633 | 1.0724 | 2.2079 | | 2.8067 | H8 | 3.2076 | 4.3057 | 3.2633 | 2.1077 | 2.2079 | 1.0724 | 2.8067 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
O3 |
C5 |
107.165 |
|
C1 |
O4 |
C6 |
107.165 |
| O2 |
C1 |
O3 |
125.811 |
|
O2 |
C1 |
O4 |
125.811 |
| O3 |
C1 |
O4 |
108.378 |
|
O3 |
C5 |
C6 |
108.646 |
| O3 |
C5 |
H7 |
117.735 |
|
O4 |
C6 |
C5 |
108.646 |
| O4 |
C6 |
H8 |
117.735 |
|
C5 |
C6 |
H8 |
133.619 |
| C6 |
C5 |
H7 |
133.619 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability