Vibrational Frequencies calculated at CCD/Def2TZVPP
| 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 |
1133 |
1133 |
266.18 |
|
|
|
| 2 |
A1 |
623 |
623 |
4.57 |
|
|
|
| 3 |
A1 |
290 |
290 |
0.04 |
|
|
|
| 4 |
A1 |
118 |
118 |
0.14 |
|
|
|
| 5 |
A2 |
260 |
260 |
0.00 |
|
|
|
| 6 |
B1 |
796 |
796 |
289.11 |
|
|
|
| 7 |
B1 |
290 |
290 |
0.74 |
|
|
|
| 8 |
B2 |
1195 |
1195 |
140.38 |
|
|
|
| 9 |
B2 |
322 |
322 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2513.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2513.3 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.