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 |
639 |
616 |
8.54 |
|
|
|
| 2 |
A |
526 |
506 |
9.46 |
|
|
|
| 3 |
A |
268 |
258 |
0.29 |
|
|
|
| 4 |
A |
105 |
102 |
0.40 |
|
|
|
| 5 |
B |
553 |
533 |
13.67 |
|
|
|
| 6 |
B |
362 |
348 |
2.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1226.7 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1181.4 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.