Vibrational Frequencies calculated at MP2=FULL/3-21G
| 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' |
683 |
653 |
120.26 |
|
|
|
| 2 |
A' |
514 |
491 |
109.51 |
|
|
|
| 3 |
A' |
303 |
289 |
18.01 |
|
|
|
| 4 |
A' |
248 |
237 |
7.42 |
|
|
|
| 5 |
A" |
696 |
665 |
56.63 |
|
|
|
| 6 |
A" |
199 |
190 |
1.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1321.7 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1262.0 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.