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 |
3099 |
3099 |
27.88 |
|
|
|
| 2 |
A1 |
1520 |
1520 |
4.64 |
|
|
|
| 3 |
A1 |
1072 |
1072 |
9.49 |
|
|
|
| 4 |
B1 |
1036 |
1036 |
48.17 |
|
|
|
| 5 |
B2 |
3189 |
3189 |
9.63 |
|
|
|
| 6 |
B2 |
1022 |
1022 |
4.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5469.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5469.2 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.