Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
3858 |
3858 |
157.55 |
|
|
|
| 2 |
A' |
3207 |
3207 |
6.44 |
|
|
|
| 3 |
A' |
1800 |
1800 |
410.59 |
|
|
|
| 4 |
A' |
1385 |
1385 |
2.06 |
|
|
|
| 5 |
A' |
981 |
981 |
178.52 |
|
|
|
| 6 |
A' |
940 |
940 |
9.25 |
|
|
|
| 7 |
A' |
649 |
649 |
108.31 |
|
|
|
| 8 |
A' |
352 |
352 |
17.84 |
|
|
|
| 9 |
A" |
3289 |
3289 |
0.17 |
|
|
|
| 10 |
A" |
805 |
805 |
59.59 |
|
|
|
| 11 |
A" |
605 |
605 |
102.81 |
|
|
|
| 12 |
A" |
331 |
331 |
1.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9099.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9099.4 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.