Vibrational Frequencies calculated at MP3/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' |
1299 |
1227 |
158.84 |
|
|
|
2 |
A' |
766 |
724 |
141.68 |
|
|
|
3 |
A' |
539 |
509 |
3.61 |
|
|
|
4 |
A' |
527 |
498 |
35.66 |
|
|
|
5 |
A' |
354 |
334 |
9.18 |
|
|
|
6 |
A' |
245 |
231 |
2.94 |
|
|
|
7 |
A" |
752 |
710 |
641.86 |
|
|
|
8 |
A" |
547 |
517 |
10.90 |
|
|
|
9 |
A" |
457 |
432 |
0.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2742.8 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 2591.1 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.