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' |
1758 |
1669 |
227.42 |
|
|
|
2 |
A' |
864 |
820 |
19.54 |
|
|
|
3 |
A' |
687 |
652 |
12.01 |
|
|
|
4 |
A' |
303 |
288 |
225.11 |
|
|
|
5 |
A' |
250 |
237 |
14.44 |
|
|
|
6 |
A" |
351 |
333 |
1.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2106.4 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1999.8 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.