Vibrational Frequencies calculated at MP2/CEP-121G*
| 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' |
2709 |
2581 |
1.17 |
|
|
|
| 2 |
A' |
2088 |
1989 |
1.26 |
|
|
|
| 3 |
A' |
996 |
949 |
10.79 |
|
|
|
| 4 |
A' |
695 |
662 |
0.08 |
|
|
|
| 5 |
A' |
317 |
302 |
3.90 |
|
|
|
| 6 |
A" |
358 |
341 |
0.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3580.8 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 3411.8 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.