All results from a given calculation for CH3CHOH (1-hydroxy-ethyl radical)
using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVTZ
| | hartrees |
| Energy at 0K | -154.157975 |
| Energy at 298.15K | |
| HF Energy | -153.518743 |
| Nuclear repulsion energy | 75.352905 |
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=FULL/cc-pVTZ
Geometric Data calculated at CCSD=FULL/cc-pVTZ
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.091 |
0.506 |
-0.102 |
| C2 |
1.222 |
-0.164 |
0.012 |
| O3 |
-1.161 |
-0.340 |
0.021 |
| H4 |
-0.229 |
1.514 |
0.254 |
| H5 |
1.278 |
-1.005 |
-0.675 |
| H6 |
2.022 |
0.530 |
-0.226 |
| H7 |
1.397 |
-0.551 |
1.019 |
| H8 |
-1.966 |
0.176 |
-0.000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 | | 1.4790 | 1.3692 | 1.0779 | 2.1180 | 2.1169 | 2.1431 | 1.9058 |
C2 | 1.4790 | | 2.3892 | 2.2320 | 1.0872 | 1.0855 | 1.0931 | 3.2056 | O3 | 1.3692 | 2.3892 | | 2.0879 | 2.6217 | 3.3085 | 2.7541 | 0.9560 | H4 | 1.0779 | 2.2320 | 2.0879 | | 3.0789 | 2.5033 | 2.7386 | 2.2069 | H5 | 2.1180 | 1.0872 | 2.6217 | 3.0789 | | 1.7637 | 1.7578 | 3.5169 | H6 | 2.1169 | 1.0855 | 3.3085 | 2.5033 | 1.7637 | | 1.7637 | 4.0094 | H7 | 2.1431 | 1.0931 | 2.7541 | 2.7386 | 1.7578 | 1.7637 | | 3.5884 | H8 | 1.9058 | 3.2056 | 0.9560 | 2.2069 | 3.5169 | 4.0094 | 3.5884 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
H5 |
110.313 |
|
C1 |
C2 |
H6 |
110.331 |
| C1 |
C2 |
H7 |
111.987 |
|
C1 |
O3 |
H8 |
108.798 |
| C2 |
C1 |
O3 |
113.985 |
|
C2 |
C1 |
H4 |
120.798 |
| O3 |
C1 |
H4 |
116.627 |
|
H5 |
C2 |
H6 |
108.534 |
| H5 |
C2 |
H7 |
107.457 |
|
H6 |
C2 |
H7 |
108.101 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability