Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
825 |
825 |
14.13 |
|
|
|
2 |
A |
570 |
570 |
20.80 |
|
|
|
3 |
A |
284 |
284 |
1.39 |
|
|
|
4 |
A |
106 |
106 |
0.08 |
|
|
|
5 |
B |
594 |
594 |
58.53 |
|
|
|
6 |
B |
376 |
376 |
12.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1377.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1377.4 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.