All results from a given calculation for CH2CHO (Vinyloxy radical)
using model chemistry: MP2=FULL/cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
2A" |
Energy calculated at MP2=FULL/cc-pVTZ
| | hartrees |
| Energy at 0K | -152.913541 |
| Energy at 298.15K | |
| HF Energy | -152.356090 |
| Nuclear repulsion energy | 64.222298 |
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/cc-pVTZ
Geometric Data calculated at MP2=FULL/cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.424 |
0.000 |
| H2 |
0.386 |
1.456 |
0.000 |
| C3 |
1.027 |
-0.602 |
0.000 |
| O4 |
-1.167 |
0.198 |
0.000 |
| H5 |
2.068 |
-0.342 |
0.000 |
| H6 |
0.722 |
-1.631 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
O4 |
H5 |
H6 |
| C1 | | 1.1018 | 1.4517 | 1.1887 | 2.2057 | 2.1786 |
H2 | 1.1018 | | 2.1555 | 1.9987 | 2.4623 | 3.1056 | C3 | 1.4517 | 2.1555 | | 2.3351 | 1.0736 | 1.0735 | O4 | 1.1887 | 1.9987 | 2.3351 | | 3.2802 | 2.6296 | H5 | 2.2057 | 2.4623 | 1.0736 | 3.2802 | | 1.8643 | H6 | 2.1786 | 3.1056 | 1.0735 | 2.6296 | 1.8643 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C3 |
H5 |
120.994 |
|
C1 |
C3 |
H6 |
118.484 |
| H2 |
C1 |
C3 |
114.468 |
|
H2 |
C1 |
O4 |
121.484 |
| C3 |
C1 |
O4 |
124.047 |
|
H5 |
C3 |
H6 |
120.522 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability