All results from a given calculation for C3H2O3 (vinylene carbonate)
using model chemistry: MP2=FULL/aug-cc-pVQZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at MP2=FULL/aug-cc-pVQZ
| | hartrees |
| Energy at 0K | -340.911226 |
| Energy at 298.15K | |
| HF Energy | -339.490836 |
| Nuclear repulsion energy | 230.329287 |
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-pVQZ
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ
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 |
1.103 |
-0.022 |
| O4 |
0.000 |
-1.103 |
-0.022 |
| C5 |
0.000 |
0.664 |
-1.322 |
| C6 |
0.000 |
-0.664 |
-1.322 |
| H7 |
0.000 |
1.399 |
-2.099 |
| H8 |
0.000 |
-1.399 |
-2.099 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
| C1 | | 1.1871 | 1.3638 | 1.3638 | 2.2048 | 2.2048 | 3.2011 | 3.2011 |
O2 | 1.1871 | | 2.2746 | 2.2746 | 3.3559 | 3.3559 | 4.3002 | 4.3002 | O3 | 1.3638 | 2.2746 | | 2.2057 | 1.3725 | 2.1934 | 2.0980 | 3.2514 | O4 | 1.3638 | 2.2746 | 2.2057 | | 2.1934 | 1.3725 | 3.2514 | 2.0980 | C5 | 2.2048 | 3.3559 | 1.3725 | 2.1934 | | 1.3271 | 1.0695 | 2.2037 | C6 | 2.2048 | 3.3559 | 2.1934 | 1.3725 | 1.3271 | | 2.2037 | 1.0695 | H7 | 3.2011 | 4.3002 | 2.0980 | 3.2514 | 1.0695 | 2.2037 | | 2.7973 | H8 | 3.2011 | 4.3002 | 3.2514 | 2.0980 | 2.2037 | 1.0695 | 2.7973 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
O3 |
C5 |
107.367 |
|
C1 |
O4 |
C6 |
107.367 |
| O2 |
C1 |
O3 |
126.035 |
|
O2 |
C1 |
O4 |
126.035 |
| O3 |
C1 |
O4 |
107.930 |
|
O3 |
C5 |
C6 |
108.668 |
| O3 |
C5 |
H7 |
117.913 |
|
O4 |
C6 |
C5 |
108.668 |
| O4 |
C6 |
H8 |
117.913 |
|
C5 |
C6 |
H8 |
133.419 |
| C6 |
C5 |
H7 |
133.419 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability