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 |
1065 |
1028 |
119.53 |
|
|
|
2 |
A1 |
577 |
557 |
148.21 |
|
|
|
3 |
A1 |
375 |
362 |
6.19 |
|
|
|
4 |
A1 |
227 |
219 |
0.99 |
|
|
|
5 |
A2 |
239 |
231 |
0.00 |
|
|
|
6 |
B1 |
595 |
575 |
196.05 |
|
|
|
7 |
B1 |
337 |
325 |
10.92 |
|
|
|
8 |
B2 |
1231 |
1189 |
302.40 |
|
|
|
9 |
B2 |
359 |
346 |
31.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2502.2 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2415.4 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.