Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
| 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' |
1045 |
990 |
58.02 |
|
|
|
| 2 |
A' |
420 |
398 |
53.02 |
|
|
|
| 3 |
A' |
284 |
269 |
7.22 |
|
|
|
| 4 |
A' |
163 |
155 |
0.42 |
|
|
|
| 5 |
A" |
398 |
377 |
109.55 |
|
|
|
| 6 |
A" |
249 |
235 |
1.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1279.0 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 1211.8 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.