Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G**
| 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 |
3243 |
3243 |
0.76 |
|
|
|
| 2 |
A1 |
1626 |
1626 |
33.20 |
|
|
|
| 3 |
A1 |
1194 |
1194 |
2.15 |
|
|
|
| 4 |
A1 |
585 |
585 |
8.35 |
|
|
|
| 5 |
A1 |
109 |
109 |
0.02 |
|
|
|
| 6 |
A2 |
895 |
895 |
0.00 |
|
|
|
| 7 |
A2 |
379 |
379 |
0.00 |
|
|
|
| 8 |
B1 |
689 |
689 |
71.12 |
|
|
|
| 9 |
B2 |
3221 |
3221 |
16.26 |
|
|
|
| 10 |
B2 |
1296 |
1296 |
45.28 |
|
|
|
| 11 |
B2 |
765 |
765 |
70.09 |
|
|
|
| 12 |
B2 |
474 |
474 |
2.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7237.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7237.7 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.