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' |
1737 |
1659 |
6.35 |
|
|
|
| 2 |
A' |
1293 |
1235 |
54.61 |
|
|
|
| 3 |
A' |
1084 |
1035 |
234.53 |
|
|
|
| 4 |
A' |
716 |
684 |
80.66 |
|
|
|
| 5 |
A' |
532 |
508 |
13.98 |
|
|
|
| 6 |
A' |
344 |
328 |
0.11 |
|
|
|
| 7 |
A' |
111 |
106 |
5.70 |
|
|
|
| 8 |
A" |
396 |
379 |
0.97 |
|
|
|
| 9 |
A" |
198 |
189 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3205.5 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3060.6 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.