Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
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 |
1105 |
1105 |
7.73 |
|
|
|
2 |
A |
718 |
718 |
19.23 |
|
|
|
3 |
A |
349 |
349 |
1.39 |
|
|
|
4 |
A |
123 |
123 |
0.28 |
|
|
|
5 |
B |
747 |
747 |
61.43 |
|
|
|
6 |
B |
454 |
454 |
16.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1747.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1747.1 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.