Vibrational Frequencies calculated at B2PLYP=FULL/6-311+G(3df,2p)
| 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' |
2960 |
2960 |
117.42 |
218.28 |
0.36 |
0.53 |
| 2 |
A' |
1617 |
1617 |
67.42 |
11.16 |
0.44 |
0.62 |
| 3 |
A' |
1552 |
1552 |
5.13 |
11.59 |
0.61 |
0.76 |
Unscaled Zero Point Vibrational Energy (zpe) 3064.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3064.2 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.