All results from a given calculation for CH3CH2O (Ethoxy radical)
using model chemistry: QCISD(T)/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(T)/cc-pVTZ
| | hartrees |
| Energy at 0K | -154.119568 |
| Energy at 298.15K | |
| HF Energy | -153.519070 |
| Nuclear repulsion energy | 74.099353 |
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)/cc-pVTZ
Geometric Data calculated at QCISD(T)/cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
1.048 |
-0.586 |
0.000 |
| C2 |
0.000 |
0.518 |
0.000 |
| O3 |
-1.305 |
0.078 |
0.000 |
| H4 |
2.056 |
-0.163 |
0.000 |
| H5 |
0.936 |
-1.214 |
0.884 |
| H6 |
0.936 |
-1.214 |
-0.884 |
| H7 |
0.113 |
1.188 |
0.869 |
| H8 |
0.113 |
1.188 |
-0.869 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 | | 1.5224 | 2.4456 | 1.0926 | 1.0910 | 1.0910 | 2.1853 | 2.1853 |
C2 | 1.5224 | | 1.3777 | 2.1655 | 2.1585 | 2.1585 | 1.1031 | 1.1031 | O3 | 2.4456 | 1.3777 | | 3.3698 | 2.7339 | 2.7339 | 2.0001 | 2.0001 | H4 | 1.0926 | 2.1655 | 3.3698 | | 1.7730 | 1.7730 | 2.5204 | 2.5204 | H5 | 1.0910 | 2.1585 | 2.7339 | 1.7730 | | 1.7689 | 2.5391 | 3.0858 | H6 | 1.0910 | 2.1585 | 2.7339 | 1.7730 | 1.7689 | | 3.0858 | 2.5391 | H7 | 2.1853 | 1.1031 | 2.0001 | 2.5204 | 2.5391 | 3.0858 | | 1.7385 | H8 | 2.1853 | 1.1031 | 2.0001 | 2.5204 | 3.0858 | 2.5391 | 1.7385 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
O3 |
114.885 |
|
C1 |
C2 |
H7 |
111.686 |
| C1 |
C2 |
H8 |
111.686 |
|
C2 |
C1 |
H4 |
110.735 |
| C2 |
C1 |
H5 |
110.279 |
|
C2 |
C1 |
H6 |
110.279 |
| O3 |
C2 |
H7 |
106.933 |
|
O3 |
C2 |
H8 |
106.933 |
| H4 |
C1 |
H5 |
108.577 |
|
H4 |
C1 |
H6 |
108.577 |
| H5 |
C1 |
H6 |
108.328 |
|
H7 |
C2 |
H8 |
103.997 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability