Vibrational Frequencies calculated at B2PLYP=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' |
3288 |
3288 |
17.06 |
|
|
|
| 2 |
A' |
3170 |
3170 |
36.38 |
|
|
|
| 3 |
A' |
3054 |
3054 |
45.43 |
|
|
|
| 4 |
A' |
1688 |
1688 |
4.88 |
|
|
|
| 5 |
A' |
1529 |
1529 |
1.01 |
|
|
|
| 6 |
A' |
1380 |
1380 |
63.79 |
|
|
|
| 7 |
A' |
1108 |
1108 |
51.24 |
|
|
|
| 8 |
A" |
1193 |
1193 |
53.57 |
|
|
|
| 9 |
A" |
1117 |
1117 |
19.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8763.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8763.2 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.