Vibrational Frequencies calculated at MP2/CEP-31G*
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' |
1192 |
1132 |
44.49 |
|
|
|
2 |
A' |
550 |
522 |
86.15 |
|
|
|
3 |
A' |
490 |
465 |
96.59 |
|
|
|
4 |
A' |
335 |
318 |
4.36 |
|
|
|
5 |
A" |
1335 |
1267 |
221.94 |
|
|
|
6 |
A" |
284 |
270 |
7.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2092.6 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1986.7 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.