Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3676 |
3676 |
53.43 |
|
|
|
| 2 |
A |
3449 |
3449 |
20.25 |
|
|
|
| 3 |
A |
1599 |
1599 |
56.51 |
|
|
|
| 4 |
A |
1304 |
1304 |
15.80 |
|
|
|
| 5 |
A |
1113 |
1113 |
99.24 |
|
|
|
| 6 |
A |
953 |
953 |
70.55 |
|
|
|
| 7 |
A |
703 |
703 |
21.26 |
|
|
|
| 8 |
A |
554 |
554 |
0.89 |
|
|
|
| 9 |
A |
336 |
336 |
328.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6842.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6842.8 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.