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' |
3186 |
3021 |
13.55 |
|
|
|
| 2 |
A' |
1528 |
1449 |
9.55 |
|
|
|
| 3 |
A' |
1207 |
1145 |
98.18 |
|
|
|
| 4 |
A' |
679 |
644 |
32.66 |
|
|
|
| 5 |
A" |
3334 |
3162 |
23.43 |
|
|
|
| 6 |
A" |
1199 |
1138 |
7.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5566.5 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5279.2 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.