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 |
2689 |
2689 |
9.30 |
|
|
|
| 2 |
A |
938 |
938 |
1.09 |
|
|
|
| 3 |
A |
504 |
504 |
0.52 |
|
|
|
| 4 |
A |
460 |
460 |
18.28 |
|
|
|
| 5 |
B |
2691 |
2691 |
13.57 |
|
|
|
| 6 |
B |
945 |
945 |
12.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4113.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4113.0 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.