Vibrational Frequencies calculated at MP3/TZVP
| 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 |
757 |
708 |
61.00 |
|
|
|
| 2 |
A1 |
580 |
542 |
0.43 |
|
|
|
| 3 |
A1 |
385 |
360 |
39.48 |
|
|
|
| 4 |
A1 |
181 |
169 |
1.26 |
|
|
|
| 5 |
A2 |
392 |
366 |
0.00 |
|
|
|
| 6 |
B1 |
742 |
694 |
106.05 |
|
|
|
| 7 |
B1 |
265 |
248 |
18.09 |
|
|
|
| 8 |
B2 |
626 |
585 |
387.34 |
|
|
|
| 9 |
B2 |
429 |
402 |
21.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2177.9 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 2036.7 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.