Vibrational Frequencies calculated at B2PLYP=FULLultrafine/TZVP
| 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 |
1321 |
1321 |
233.22 |
|
|
|
| 2 |
A1 |
726 |
726 |
67.41 |
|
|
|
| 3 |
A1 |
559 |
559 |
5.46 |
|
|
|
| 4 |
A1 |
525 |
525 |
27.27 |
|
|
|
| 5 |
A1 |
165 |
165 |
0.02 |
|
|
|
| 6 |
A2 |
515 |
515 |
0.00 |
|
|
|
| 7 |
B1 |
847 |
847 |
266.64 |
|
|
|
| 8 |
B1 |
512 |
512 |
22.66 |
|
|
|
| 9 |
B1 |
235 |
235 |
0.29 |
|
|
|
| 10 |
B2 |
803 |
803 |
510.89 |
|
|
|
| 11 |
B2 |
592 |
592 |
22.96 |
|
|
|
| 12 |
B2 |
518 |
518 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3659.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3659.0 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.