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' |
1981 |
1881 |
185.35 |
|
|
|
| 2 |
A' |
1311 |
1245 |
187.16 |
|
|
|
| 3 |
A' |
958 |
910 |
9.87 |
|
|
|
| 4 |
A' |
756 |
718 |
174.54 |
|
|
|
| 5 |
A' |
604 |
573 |
18.63 |
|
|
|
| 6 |
A' |
403 |
383 |
62.98 |
|
|
|
| 7 |
A' |
280 |
266 |
1.62 |
|
|
|
| 8 |
A" |
663 |
630 |
4.89 |
|
|
|
| 9 |
A" |
149 |
142 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3553.0 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3373.2 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.