Vibrational Frequencies calculated at MP2/LANL2DZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
645 |
621 |
23.01 |
|
|
|
| 2 |
A |
391 |
377 |
0.02 |
|
|
|
| 3 |
A |
198 |
191 |
0.17 |
|
|
|
| 4 |
A |
130 |
125 |
5.90 |
|
|
|
| 5 |
B |
637 |
614 |
56.20 |
|
|
|
| 6 |
B |
236 |
227 |
10.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1118.6 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1077.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.