Vibrational Frequencies calculated at B2PLYP=FULL/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 |
3157 |
3157 |
12.54 |
|
|
|
| 2 |
A1 |
2856 |
2856 |
17.22 |
|
|
|
| 3 |
A1 |
1510 |
1510 |
51.93 |
|
|
|
| 4 |
A1 |
1282 |
1282 |
7.31 |
|
|
|
| 5 |
B1 |
732 |
732 |
85.69 |
|
|
|
| 6 |
B1 |
641 |
641 |
5.93 |
|
|
|
| 7 |
B2 |
3227 |
3227 |
1.21 |
|
|
|
| 8 |
B2 |
926 |
926 |
47.77 |
|
|
|
| 9 |
B2 |
410 |
410 |
2.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7370.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7370.4 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.