Question 1 |
Normal modes and vibrational frequencies of water molecule
HF/3-21* optimised geometry of the water molecule |
|
H bond length |
0.967 |
HOH bond angle |
107.7˚ |
(ii) Energy of the HF/3-21G optimised water molecule = -75.58596 au
Cycle |
Energy |
Max. Grad. |
Max. Dist. |
1 |
75.58553 |
0.01246 |
0.00304 |
2 |
75.58589 |
0.00324 |
0.00025 |
3 |
75.58596 |
0.00001 |
0.00000 |
Frequency (cm-1) |
Relative Motion |
Stretch or Bend |
Type |
Symmetry (S or A) |
1799.2 |
Bend |
A1 |
S |
|
3812.2 |
Stretch |
A1 |
S |
|
3945.8 |
r |