Vibrational Frequencies calculated at MP2/SDD
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
350 |
338 |
0.00 |
|
|
|
2 |
A2" |
192 |
185 |
66.87 |
|
|
|
3 |
E' |
582 |
562 |
148.37 |
|
|
|
3 |
E' |
582 |
562 |
148.37 |
|
|
|
4 |
E' |
149 |
144 |
14.02 |
|
|
|
4 |
E' |
149 |
144 |
14.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1001.7 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 967.0 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.