All results from a given calculation for CH3CHOH (1-hydroxy-ethyl radical)
using model chemistry: CCD/aug-cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C1 |
2A |
Energy calculated at CCD/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -154.120568 |
| Energy at 298.15K | |
| HF Energy | -153.521640 |
| Nuclear repulsion energy | 75.117529 |
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 CCD/aug-cc-pVTZ
Geometric Data calculated at CCD/aug-cc-pVTZ
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.093 |
0.509 |
-0.104 |
| C2 |
1.226 |
-0.165 |
0.012 |
| O3 |
-1.163 |
-0.341 |
0.021 |
| H4 |
-0.234 |
1.521 |
0.256 |
| H5 |
1.295 |
-0.993 |
-0.694 |
| H6 |
2.029 |
0.540 |
-0.199 |
| H7 |
1.386 |
-0.574 |
1.017 |
| H8 |
-1.974 |
0.167 |
-0.002 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 | | 1.4857 | 1.3719 | 1.0836 | 2.1287 | 2.1245 | 2.1483 | 1.9147 |
C2 | 1.4857 | | 2.3956 | 2.2438 | 1.0910 | 1.0891 | 1.0965 | 3.2176 | O3 | 1.3719 | 2.3956 | | 2.0936 | 2.6419 | 3.3187 | 2.7459 | 0.9575 | H4 | 1.0836 | 2.2438 | 2.0936 | | 3.0926 | 2.5087 | 2.7555 | 2.2196 | H5 | 2.1287 | 1.0910 | 2.6419 | 3.0926 | | 1.7706 | 1.7641 | 3.5375 | H6 | 2.1245 | 1.0891 | 3.3187 | 2.5087 | 1.7706 | | 1.7701 | 4.0256 | H7 | 2.1483 | 1.0965 | 2.7459 | 2.7555 | 1.7641 | 1.7701 | | 3.5884 | H8 | 1.9147 | 3.2176 | 0.9575 | 2.2196 | 3.5375 | 4.0256 | 3.5884 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
H5 |
110.470 |
|
C1 |
C2 |
H6 |
110.255 |
| C1 |
C2 |
H7 |
111.713 |
|
C1 |
O3 |
H8 |
109.271 |
| C2 |
C1 |
O3 |
113.862 |
|
C2 |
C1 |
H4 |
120.894 |
| O3 |
C1 |
H4 |
116.502 |
|
H5 |
C2 |
H6 |
108.618 |
| H5 |
C2 |
H7 |
107.500 |
|
H6 |
C2 |
H7 |
108.177 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability