All results from a given calculation for CH2CHO (Vinyloxy radical)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
2A" |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -152.732257 |
| Energy at 298.15K | |
| HF Energy | -152.304631 |
| Nuclear repulsion energy | 63.861922 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.446 |
0.000 |
| H2 |
0.101 |
1.522 |
0.000 |
| C3 |
1.076 |
-0.387 |
0.000 |
| O4 |
-1.195 |
-0.054 |
0.000 |
| H5 |
2.079 |
0.006 |
0.000 |
| H6 |
0.925 |
-1.453 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
O4 |
H5 |
H6 |
| C1 | | 1.0805 | 1.3606 | 1.2954 | 2.1252 | 2.1124 |
H2 | 1.0805 | | 2.1434 | 2.0402 | 2.4924 | 3.0869 | C3 | 1.3606 | 2.1434 | | 2.2950 | 1.0775 | 1.0764 | O4 | 1.2954 | 2.0402 | 2.2950 | | 3.2746 | 2.5402 | H5 | 2.1252 | 2.4924 | 1.0775 | 3.2746 | | 1.8598 | H6 | 2.1124 | 3.0869 | 1.0764 | 2.5402 | 1.8598 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C3 |
H5 |
120.864 |
|
C1 |
C3 |
H6 |
119.720 |
| H2 |
C1 |
C3 |
122.402 |
|
H2 |
C1 |
O4 |
118.063 |
| C3 |
C1 |
O4 |
119.535 |
|
H5 |
C3 |
H6 |
119.416 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability