All results from a given calculation for CH3CH2O (Ethoxy radical)
using model chemistry: CCSD(T)/aug-cc-pVDZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
2A' |
Energy calculated at CCSD(T)/aug-cc-pVDZ
| | hartrees |
| Energy at 0K | -153.994868 |
| Energy at 298.15K | |
| HF Energy | -153.482074 |
| Nuclear repulsion energy | 73.376967 |
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 CCSD(T)/aug-cc-pVDZ
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
1.060 |
-0.584 |
0.000 |
| C2 |
0.000 |
0.522 |
0.000 |
| O3 |
-1.318 |
0.070 |
0.000 |
| H4 |
2.076 |
-0.146 |
0.000 |
| H5 |
0.950 |
-1.220 |
0.896 |
| H6 |
0.950 |
-1.220 |
-0.896 |
| H7 |
0.103 |
1.199 |
0.881 |
| H8 |
0.103 |
1.199 |
-0.881 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 | | 1.5326 | 2.4665 | 1.1061 | 1.1043 | 1.1043 | 2.2075 | 2.2075 |
C2 | 1.5326 | | 1.3936 | 2.1810 | 2.1779 | 2.1779 | 1.1158 | 1.1158 | O3 | 2.4665 | 1.3936 | | 3.4008 | 2.7592 | 2.7592 | 2.0178 | 2.0178 | H4 | 1.1061 | 2.1810 | 3.4008 | | 1.7954 | 1.7954 | 2.5453 | 2.5453 | H5 | 1.1043 | 2.1779 | 2.7592 | 1.7954 | | 1.7921 | 2.5637 | 3.1194 | H6 | 1.1043 | 2.1779 | 2.7592 | 1.7954 | 1.7921 | | 3.1194 | 2.5637 | H7 | 2.2075 | 1.1158 | 2.0178 | 2.5453 | 2.5637 | 3.1194 | | 1.7620 | H8 | 2.2075 | 1.1158 | 2.0178 | 2.5453 | 3.1194 | 2.5637 | 1.7620 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
O3 |
114.818 |
|
C1 |
C2 |
H7 |
111.970 |
| C1 |
C2 |
H8 |
111.970 |
|
C2 |
C1 |
H4 |
110.446 |
| C2 |
C1 |
H5 |
110.310 |
|
C2 |
C1 |
H6 |
110.310 |
| O3 |
C2 |
H7 |
106.524 |
|
O3 |
C2 |
H8 |
106.524 |
| H4 |
C1 |
H5 |
108.627 |
|
H4 |
C1 |
H6 |
108.627 |
| H5 |
C1 |
H6 |
108.464 |
|
H7 |
C2 |
H8 |
104.298 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability