All results from a given calculation for CH3CHOH (1-hydroxy-ethyl radical)
using model chemistry: QCISD/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 QCISD/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -154.126691 |
| Energy at 298.15K | |
| HF Energy | -153.521458 |
| Nuclear repulsion energy | 75.015992 |
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/aug-cc-pVTZ
Geometric Data calculated at QCISD/aug-cc-pVTZ
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.091 |
0.510 |
-0.105 |
| C2 |
1.227 |
-0.165 |
0.013 |
| O3 |
-1.165 |
-0.342 |
0.021 |
| H4 |
-0.234 |
1.522 |
0.259 |
| H5 |
1.295 |
-0.995 |
-0.693 |
| H6 |
2.031 |
0.539 |
-0.199 |
| H7 |
1.387 |
-0.574 |
1.019 |
| H8 |
-1.975 |
0.171 |
0.002 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 | | 1.4859 | 1.3763 | 1.0845 | 2.1296 | 2.1247 | 2.1503 | 1.9169 |
C2 | 1.4859 | | 2.3980 | 2.2455 | 1.0917 | 1.0898 | 1.0975 | 3.2194 | O3 | 1.3763 | 2.3980 | | 2.0963 | 2.6436 | 3.3222 | 2.7492 | 0.9592 | H4 | 1.0845 | 2.2455 | 2.0963 | | 3.0956 | 2.5119 | 2.7563 | 2.2178 | H5 | 2.1296 | 1.0917 | 2.6436 | 3.0956 | | 1.7717 | 1.7652 | 3.5410 | H6 | 2.1247 | 1.0898 | 3.3222 | 2.5119 | 1.7717 | | 1.7714 | 4.0279 | H7 | 2.1503 | 1.0975 | 2.7492 | 2.7563 | 1.7652 | 1.7714 | | 3.5899 | H8 | 1.9169 | 3.2194 | 0.9592 | 2.2178 | 3.5410 | 4.0279 | 3.5899 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
H5 |
110.486 |
|
C1 |
C2 |
H6 |
110.213 |
| C1 |
C2 |
H7 |
111.797 |
|
C1 |
O3 |
H8 |
109.018 |
| C2 |
C1 |
O3 |
113.767 |
|
C2 |
C1 |
H4 |
120.959 |
| O3 |
C1 |
H4 |
116.333 |
|
H5 |
C2 |
H6 |
108.609 |
| H5 |
C2 |
H7 |
107.467 |
|
H6 |
C2 |
H7 |
108.159 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability