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' |
862 |
821 |
8.33 |
|
|
|
2 |
A' |
385 |
366 |
37.16 |
|
|
|
3 |
A' |
369 |
351 |
28.47 |
|
|
|
4 |
A' |
250 |
238 |
3.92 |
|
|
|
5 |
A" |
996 |
948 |
32.50 |
|
|
|
6 |
A" |
200 |
190 |
4.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1530.3 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1456.8 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.