Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
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' |
862 |
821 |
106.13 |
|
|
|
2 |
A' |
584 |
556 |
14.09 |
|
|
|
3 |
A' |
361 |
344 |
13.48 |
|
|
|
4 |
A' |
185 |
176 |
7.69 |
|
|
|
5 |
A" |
715 |
681 |
579.92 |
|
|
|
6 |
A" |
467 |
445 |
0.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1586.1 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 1511.4 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.