Vibrational Frequencies calculated at MP3=FULL/6-31+G**
| 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' |
3268 |
3044 |
13.16 |
|
|
|
| 2 |
A' |
1405 |
1309 |
91.36 |
|
|
|
| 3 |
A' |
1153 |
1074 |
232.99 |
|
|
|
| 4 |
A' |
859 |
800 |
129.14 |
|
|
|
| 5 |
A' |
599 |
558 |
7.23 |
|
|
|
| 6 |
A' |
426 |
397 |
1.87 |
|
|
|
| 7 |
A" |
1413 |
1316 |
26.43 |
|
|
|
| 8 |
A" |
1182 |
1101 |
235.60 |
|
|
|
| 9 |
A" |
377 |
351 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5340.5 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4975.2 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.