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 |
3826 |
3826 |
83.19 |
|
|
|
2 |
A |
2657 |
2657 |
10.00 |
|
|
|
3 |
A |
1202 |
1202 |
43.32 |
|
|
|
4 |
A |
1028 |
1028 |
1.96 |
|
|
|
5 |
A |
769 |
769 |
63.56 |
|
|
|
6 |
A |
481 |
481 |
80.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4981.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4981.7 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.