All results from a given calculation for CH2OH (Hydroxymethyl radical)
using model chemistry: MP2/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
2A |
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -114.736064 |
Energy at 298.15K | |
HF Energy | -114.424590 |
Nuclear repulsion energy | 35.179111 |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.690 |
0.029 |
-0.078 |
O2 |
-0.672 |
-0.125 |
0.029 |
H3 |
1.223 |
-0.886 |
0.112 |
H4 |
1.117 |
0.979 |
0.214 |
H5 |
-1.101 |
0.731 |
-0.091 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
H5 |
C1 | | 1.3752 | 1.0762 | 1.0809 | 1.9232 |
O2 | 1.3752 | | 2.0441 | 2.1104 | 0.9647 | H3 | 1.0762 | 2.0441 | | 1.8705 | 2.8382 | H4 | 1.0809 | 2.1104 | 1.8705 | | 2.2520 | H5 | 1.9232 | 0.9647 | 2.8382 | 2.2520 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
109.296 |
|
O2 |
C1 |
H3 |
112.421 |
O2 |
C1 |
H4 |
117.974 |
|
H3 |
C1 |
H4 |
120.253 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability