Vibrational Frequencies calculated at TPSSh/6-31+G**
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 |
1827 |
1759 |
0.01 |
|
|
|
2 |
A1 |
996 |
959 |
40.75 |
|
|
|
3 |
A1 |
399 |
384 |
3.30 |
|
|
|
4 |
A1 |
231 |
223 |
0.17 |
|
|
|
5 |
A2 |
230 |
222 |
0.00 |
|
|
|
6 |
B1 |
134 |
129 |
0.00 |
|
|
|
7 |
B2 |
1776 |
1710 |
587.43 |
|
|
|
8 |
B2 |
704 |
677 |
3.00 |
|
|
|
9 |
B2 |
361 |
347 |
1008.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3329.3 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3204.4 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.