Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
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' |
1736 |
1648 |
179.63 |
|
|
|
2 |
A' |
987 |
937 |
3.19 |
|
|
|
3 |
A' |
817 |
776 |
39.19 |
|
|
|
4 |
A' |
363 |
344 |
197.04 |
|
|
|
5 |
A' |
284 |
269 |
13.00 |
|
|
|
6 |
A" |
381 |
362 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2283.9 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2168.3 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.