All results from a given calculation for CH2CHOH (ethenol)
using model chemistry: MP2/6-31+G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
1A' |
Energy calculated at MP2/6-31+G**
| | hartrees |
| Energy at 0K | -153.368516 |
| Energy at 298.15K | |
| HF Energy | -152.906276 |
| Nuclear repulsion energy | 69.996086 |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
1.220 |
-0.106 |
0.000 |
| C2 |
0.000 |
0.448 |
0.000 |
| O3 |
-1.198 |
-0.218 |
0.000 |
| H4 |
1.367 |
-1.178 |
0.000 |
| H5 |
2.090 |
0.530 |
0.000 |
| H6 |
-0.162 |
1.516 |
0.000 |
| H7 |
-1.028 |
-1.171 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 | | 1.3394 | 2.4205 | 1.0818 | 1.0780 | 2.1309 | 2.4872 |
C2 | 1.3394 | | 1.3710 | 2.1241 | 2.0919 | 1.0808 | 1.9177 | O3 | 2.4205 | 1.3710 | | 2.7391 | 3.3726 | 2.0207 | 0.9678 | H4 | 1.0818 | 2.1241 | 2.7391 | | 1.8540 | 3.0978 | 2.3954 | H5 | 1.0780 | 2.0919 | 3.3726 | 1.8540 | | 2.4590 | 3.5519 | H6 | 2.1309 | 1.0808 | 2.0207 | 3.0978 | 2.4590 | | 2.8235 | H7 | 2.4872 | 1.9177 | 0.9678 | 2.3954 | 3.5519 | 2.8235 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
O3 |
126.510 |
|
C1 |
C2 |
H6 |
123.040 |
| C2 |
C1 |
H4 |
122.272 |
|
C2 |
C1 |
H5 |
119.454 |
| C2 |
O3 |
H7 |
108.937 |
|
O3 |
C2 |
H6 |
110.450 |
| H4 |
C1 |
H5 |
118.274 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability