Vibrational Frequencies calculated at B2PLYP=FULL/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 |
826 |
786 |
14.24 |
|
|
|
| 2 |
A |
571 |
543 |
20.74 |
|
|
|
| 3 |
A |
284 |
270 |
1.34 |
|
|
|
| 4 |
A |
106 |
101 |
0.07 |
|
|
|
| 5 |
B |
595 |
566 |
58.72 |
|
|
|
| 6 |
B |
378 |
360 |
12.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1379.3 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1313.1 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.