Vibrational Frequencies calculated at MP2/CEP-121G
| 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 |
670 |
654 |
62.16 |
|
|
|
| 2 |
A1 |
480 |
469 |
1.00 |
|
|
|
| 3 |
A1 |
357 |
348 |
32.30 |
|
|
|
| 4 |
A1 |
81 |
79 |
0.89 |
|
|
|
| 5 |
A2 |
338 |
330 |
0.00 |
|
|
|
| 6 |
B1 |
680 |
663 |
118.38 |
|
|
|
| 7 |
B1 |
258 |
251 |
19.19 |
|
|
|
| 8 |
B2 |
734 |
716 |
322.39 |
|
|
|
| 9 |
B2 |
366 |
357 |
4.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1981.2 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1933.6 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.