All results from a given calculation for CH3CH2O (Ethoxy radical)
using model chemistry: ROMP2/6-31G(2df,p)
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
2A' |
Energy calculated at ROMP2/6-31G(2df,p)
| | hartrees |
| Energy at 0K | -153.979759 |
| Energy at 298.15K | |
| HF Energy | -153.471791 |
| Nuclear repulsion energy | 74.204662 |
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 ROMP2/6-31G(2df,p)
Geometric Data calculated at ROMP2/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
1.047 |
-0.581 |
0.000 |
| C2 |
0.000 |
0.522 |
0.000 |
| O3 |
-1.302 |
0.071 |
0.000 |
| H4 |
2.055 |
-0.164 |
0.000 |
| H5 |
0.933 |
-1.209 |
0.883 |
| H6 |
0.933 |
-1.209 |
-0.883 |
| H7 |
0.106 |
1.184 |
0.872 |
| H8 |
0.106 |
1.184 |
-0.872 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 | | 1.5210 | 2.4373 | 1.0913 | 1.0899 | 1.0899 | 2.1822 | 2.1822 |
C2 | 1.5210 | | 1.3777 | 2.1665 | 2.1561 | 2.1561 | 1.0999 | 1.0999 | O3 | 2.4373 | 1.3777 | | 3.3649 | 2.7224 | 2.7224 | 1.9955 | 1.9955 | H4 | 1.0913 | 2.1665 | 3.3649 | | 1.7701 | 1.7701 | 2.5251 | 2.5251 | H5 | 1.0899 | 2.1561 | 2.7224 | 1.7701 | | 1.7667 | 2.5324 | 3.0813 | H6 | 1.0899 | 2.1561 | 2.7224 | 1.7701 | 1.7667 | | 3.0813 | 2.5324 | H7 | 2.1822 | 1.0999 | 1.9955 | 2.5251 | 2.5324 | 3.0813 | | 1.7439 | H8 | 2.1822 | 1.0999 | 1.9955 | 2.5251 | 3.0813 | 2.5324 | 1.7439 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
O3 |
114.362 |
|
C1 |
C2 |
H7 |
111.734 |
| C1 |
C2 |
H8 |
111.734 |
|
C2 |
C1 |
H4 |
110.997 |
| C2 |
C1 |
H5 |
110.250 |
|
C2 |
C1 |
H6 |
110.250 |
| O3 |
C2 |
H7 |
106.759 |
|
O3 |
C2 |
H8 |
106.759 |
| H4 |
C1 |
H5 |
108.492 |
|
H4 |
C1 |
H6 |
108.492 |
| H5 |
C1 |
H6 |
108.286 |
|
H7 |
C2 |
H8 |
104.883 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability