All results from a given calculation for CH3CH2O (Ethoxy radical)
using model chemistry: QCISD/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 QCISD/cc-pVTZ
| | hartrees |
| Energy at 0K | -154.100136 |
| Energy at 298.15K | |
| HF Energy | -153.519247 |
| Nuclear repulsion energy | 74.200365 |
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/cc-pVTZ
Geometric Data calculated at QCISD/cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
1.047 |
-0.583 |
0.000 |
| C2 |
0.000 |
0.518 |
0.000 |
| O3 |
-1.304 |
0.075 |
0.000 |
| H4 |
2.053 |
-0.159 |
0.000 |
| H5 |
0.937 |
-1.211 |
0.883 |
| H6 |
0.937 |
-1.211 |
-0.883 |
| H7 |
0.111 |
1.185 |
0.869 |
| H8 |
0.111 |
1.185 |
-0.869 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 | | 1.5196 | 2.4415 | 1.0912 | 1.0895 | 1.0895 | 2.1808 | 2.1808 |
C2 | 1.5196 | | 1.3772 | 2.1615 | 2.1561 | 2.1561 | 1.1006 | 1.1006 | O3 | 2.4415 | 1.3772 | | 3.3647 | 2.7305 | 2.7305 | 1.9972 | 1.9972 | H4 | 1.0912 | 2.1615 | 3.3647 | | 1.7698 | 1.7698 | 2.5159 | 2.5159 | H5 | 1.0895 | 2.1561 | 2.7305 | 1.7698 | | 1.7664 | 2.5345 | 3.0809 | H6 | 1.0895 | 2.1561 | 2.7305 | 1.7698 | 1.7664 | | 3.0809 | 2.5345 | H7 | 2.1808 | 1.1006 | 1.9972 | 2.5159 | 2.5345 | 3.0809 | | 1.7370 | H8 | 2.1808 | 1.1006 | 1.9972 | 2.5159 | 3.0809 | 2.5345 | 1.7370 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
O3 |
114.790 |
|
C1 |
C2 |
H7 |
111.677 |
| C1 |
C2 |
H8 |
111.677 |
|
C2 |
C1 |
H4 |
110.699 |
| C2 |
C1 |
H5 |
110.369 |
|
C2 |
C1 |
H6 |
110.369 |
| O3 |
C2 |
H7 |
106.896 |
|
O3 |
C2 |
H8 |
106.896 |
| H4 |
C1 |
H5 |
108.507 |
|
H4 |
C1 |
H6 |
108.507 |
| H5 |
C1 |
H6 |
108.320 |
|
H7 |
C2 |
H8 |
104.213 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability