Vibrational Frequencies calculated at MP2/TZVP
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 |
502 |
5.17 |
|
|
|
2 |
A |
479 |
454 |
37.27 |
|
|
|
3 |
A |
205 |
194 |
0.27 |
|
|
|
4 |
A |
96 |
91 |
0.26 |
|
|
|
5 |
B |
471 |
446 |
91.40 |
|
|
|
6 |
B |
244 |
231 |
6.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1011.4 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 958.7 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.