Vibrational Frequencies calculated at B2PLYP=FULL/CEP-121G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2942 |
2942 |
73.21 |
|
|
|
2 |
A1 |
1764 |
1764 |
90.28 |
|
|
|
3 |
A1 |
1548 |
1548 |
11.74 |
|
|
|
4 |
B1 |
1201 |
1201 |
3.64 |
|
|
|
5 |
B2 |
3014 |
3014 |
158.67 |
|
|
|
6 |
B2 |
1271 |
1271 |
11.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5870.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5870.2 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.