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 |
A1 |
2239 |
2132 |
58.12 |
|
|
|
2 |
A1 |
938 |
893 |
362.32 |
|
|
|
3 |
A1 |
365 |
347 |
22.37 |
|
|
|
4 |
E |
2259 |
2151 |
113.49 |
|
|
|
4 |
E |
2259 |
2151 |
113.48 |
|
|
|
5 |
E |
932 |
888 |
68.36 |
|
|
|
5 |
E |
932 |
888 |
68.36 |
|
|
|
6 |
E |
619 |
589 |
24.43 |
|
|
|
6 |
E |
619 |
589 |
24.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5581.3 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 5313.4 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.