Vibrational Frequencies calculated at MP3=FULL/6-31G**
| 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' |
3965 |
3965 |
122.75 |
|
|
|
| 2 |
A' |
3275 |
3275 |
4.36 |
|
|
|
| 3 |
A' |
1849 |
1849 |
324.58 |
|
|
|
| 4 |
A' |
1432 |
1432 |
0.28 |
|
|
|
| 5 |
A' |
1048 |
1048 |
184.65 |
|
|
|
| 6 |
A' |
959 |
959 |
14.08 |
|
|
|
| 7 |
A' |
663 |
663 |
81.96 |
|
|
|
| 8 |
A' |
353 |
353 |
17.13 |
|
|
|
| 9 |
A" |
3363 |
3363 |
0.26 |
|
|
|
| 10 |
A" |
827 |
827 |
51.13 |
|
|
|
| 11 |
A" |
639 |
639 |
93.19 |
|
|
|
| 12 |
A" |
332 |
332 |
1.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9352.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9352.3 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.