Vibrational Frequencies calculated at B2PLYP=FULL/6-311+G(3df,2pd)
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 |
2928 |
2928 |
70.06 |
|
|
|
2 |
A1 |
1795 |
1795 |
93.83 |
|
|
|
3 |
A1 |
1542 |
1542 |
11.98 |
|
|
|
4 |
B1 |
1205 |
1205 |
5.95 |
|
|
|
5 |
B2 |
2993 |
2993 |
105.46 |
|
|
|
6 |
B2 |
1272 |
1272 |
10.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5867.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5867.2 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.