Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G**
| 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 |
2706 |
2706 |
40.66 |
|
|
|
| 2 |
A1 |
2191 |
2191 |
97.76 |
|
|
|
| 3 |
A1 |
1387 |
1387 |
51.69 |
|
|
|
| 4 |
A1 |
1019 |
1019 |
2.32 |
|
|
|
| 5 |
A2 |
797 |
797 |
0.00 |
|
|
|
| 6 |
B1 |
2825 |
2825 |
86.14 |
|
|
|
| 7 |
B1 |
1090 |
1090 |
0.95 |
|
|
|
| 8 |
B2 |
2051 |
2051 |
2.26 |
|
|
|
| 9 |
B2 |
777 |
777 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7421.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7421.4 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.