Vibrational Frequencies calculated at MP3=FULL/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 |
451 |
421 |
1.16 |
|
|
|
| 2 |
A1 |
230 |
215 |
0.36 |
|
|
|
| 3 |
E |
648 |
605 |
19.80 |
|
|
|
| 3 |
E |
648 |
605 |
19.80 |
|
|
|
| 4 |
E |
160 |
150 |
0.15 |
|
|
|
| 4 |
E |
160 |
150 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1148.9 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 1072.8 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.