Vibrational Frequencies calculated at MP2/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 |
A' |
2759 |
2625 |
8.42 |
|
|
|
| 2 |
A' |
2142 |
2038 |
2.15 |
|
|
|
| 3 |
A' |
980 |
932 |
9.16 |
|
|
|
| 4 |
A' |
711 |
677 |
0.10 |
|
|
|
| 5 |
A' |
338 |
321 |
4.26 |
|
|
|
| 6 |
A" |
388 |
369 |
0.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3658.8 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3481.3 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.