Vibrational Frequencies calculated at MP2/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 |
A' |
1070 |
1014 |
111.52 |
|
|
|
| 2 |
A' |
373 |
353 |
68.62 |
|
|
|
| 3 |
A' |
263 |
250 |
9.05 |
|
|
|
| 4 |
A' |
149 |
141 |
0.63 |
|
|
|
| 5 |
A" |
344 |
326 |
128.51 |
|
|
|
| 6 |
A" |
228 |
216 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1213.4 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1150.2 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.