Vibrational Frequencies calculated at B2PLYP=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' |
3296 |
3296 |
8.30 |
|
|
|
| 2 |
A' |
3233 |
3233 |
3.58 |
|
|
|
| 3 |
A' |
3200 |
3200 |
2.50 |
|
|
|
| 4 |
A' |
2745 |
2745 |
8.47 |
|
|
|
| 5 |
A' |
1684 |
1684 |
32.10 |
|
|
|
| 6 |
A' |
1458 |
1458 |
8.52 |
|
|
|
| 7 |
A' |
1330 |
1330 |
1.25 |
|
|
|
| 8 |
A' |
1104 |
1104 |
26.77 |
|
|
|
| 9 |
A' |
917 |
917 |
6.64 |
|
|
|
| 10 |
A' |
711 |
711 |
17.31 |
|
|
|
| 11 |
A' |
384 |
384 |
3.89 |
|
|
|
| 12 |
A" |
1008 |
1008 |
22.94 |
|
|
|
| 13 |
A" |
887 |
887 |
37.97 |
|
|
|
| 14 |
A" |
609 |
609 |
10.95 |
|
|
|
| 15 |
A" |
275 |
275 |
18.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11419.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11419.7 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.