Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ
| 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 |
529 |
503 |
4.35 |
|
|
|
| 2 |
A |
473 |
449 |
34.16 |
|
|
|
| 3 |
A |
201 |
191 |
0.33 |
|
|
|
| 4 |
A |
93 |
89 |
0.21 |
|
|
|
| 5 |
B |
465 |
442 |
87.23 |
|
|
|
| 6 |
B |
240 |
228 |
5.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1000.6 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 951.0 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.