All results from a given calculation for C3H2O3 (vinylene carbonate)
using model chemistry: QCISD(T)=FULL/6-31+G**
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(T)=FULL/6-31+G**
| | hartrees |
| Energy at 0K | -340.349440 |
| Energy at 298.15K | |
| HF Energy | -339.343391 |
| Nuclear repulsion energy | 227.691752 |
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(T)=FULL/6-31+G**
Geometric Data calculated at QCISD(T)=FULL/6-31+G**
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.788 |
| O2 |
0.000 |
0.000 |
1.989 |
| O3 |
0.000 |
1.117 |
-0.021 |
| O4 |
0.000 |
-1.117 |
-0.021 |
| C5 |
0.000 |
0.670 |
-1.340 |
| C6 |
0.000 |
-0.670 |
-1.340 |
| H7 |
0.000 |
1.414 |
-2.114 |
| H8 |
0.000 |
-1.414 |
-2.114 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
| C1 | | 1.2010 | 1.3787 | 1.3787 | 2.2305 | 2.2305 | 3.2283 | 3.2283 |
O2 | 1.2010 | | 2.2990 | 2.2990 | 3.3953 | 3.3953 | 4.3399 | 4.3399 | O3 | 1.3787 | 2.2990 | | 2.2336 | 1.3927 | 2.2207 | 2.1145 | 3.2847 | O4 | 1.3787 | 2.2990 | 2.2336 | | 2.2207 | 1.3927 | 3.2847 | 2.1145 | C5 | 2.2305 | 3.3953 | 1.3927 | 2.2207 | | 1.3395 | 1.0743 | 2.2233 | C6 | 2.2305 | 3.3953 | 2.2207 | 1.3927 | 1.3395 | | 2.2233 | 1.0743 | H7 | 3.2283 | 4.3399 | 2.1145 | 3.2847 | 1.0743 | 2.2233 | | 2.8287 | H8 | 3.2283 | 4.3399 | 3.2847 | 2.1145 | 2.2233 | 1.0743 | 2.8287 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
O3 |
C5 |
107.182 |
|
C1 |
O4 |
C6 |
107.182 |
| O2 |
C1 |
O3 |
125.904 |
|
O2 |
C1 |
O4 |
125.904 |
| O3 |
C1 |
O4 |
108.193 |
|
O3 |
C5 |
C6 |
108.722 |
| O3 |
C5 |
H7 |
117.402 |
|
O4 |
C6 |
C5 |
108.722 |
| O4 |
C6 |
H8 |
117.402 |
|
C5 |
C6 |
H8 |
133.876 |
| C6 |
C5 |
H7 |
133.876 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability