All results from a given calculation for CH2OH (Hydroxymethyl radical)
using model chemistry: CCSD(T)=FULL/cc-pVQZ
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(T)=FULL/cc-pVQZ
| | hartrees |
| Energy at 0K | -114.984967 |
| Energy at 298.15K | |
| HF Energy | -114.472287 |
| Nuclear repulsion energy | 35.418497 |
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)=FULL/cc-pVQZ
Geometric Data calculated at CCSD(T)=FULL/cc-pVQZ
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.682 |
0.027 |
-0.063 |
| O2 |
0.669 |
-0.125 |
0.021 |
| H3 |
-1.231 |
-0.882 |
0.103 |
| H4 |
-1.112 |
0.989 |
0.166 |
| H5 |
1.083 |
0.734 |
-0.057 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 | | 1.3626 | 1.0748 | 1.0783 | 1.9020 |
O2 | 1.3626 | | 2.0470 | 2.1060 | 0.9569 | H3 | 1.0748 | 2.0470 | | 1.8760 | 2.8272 | H4 | 1.0783 | 2.1060 | 1.8760 | | 2.2215 | H5 | 1.9020 | 0.9569 | 2.8272 | 2.2215 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
O2 |
H5 |
108.909 |
|
O2 |
C1 |
H3 |
113.720 |
| O2 |
C1 |
H4 |
118.793 |
|
H3 |
C1 |
H4 |
121.218 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability