Vibrational Frequencies calculated at MP2/3-21G
| 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' |
1190 |
1136 |
24.49 |
|
|
|
| 2 |
A' |
278 |
265 |
29.41 |
|
|
|
| 3 |
A' |
207 |
198 |
9.63 |
|
|
|
| 4 |
A' |
75 |
71 |
1.66 |
|
|
|
| 5 |
A" |
266 |
254 |
75.25 |
|
|
|
| 6 |
A" |
198 |
189 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1106.9 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1056.5 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.