Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVTZ
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' |
885 |
857 |
0.00 |
|
|
|
2 |
A2" |
681 |
659 |
95.71 |
|
|
|
3 |
E' |
1445 |
1398 |
440.65 |
|
|
|
3 |
E' |
1445 |
1398 |
440.73 |
|
|
|
4 |
E' |
473 |
457 |
12.48 |
|
|
|
4 |
E' |
473 |
457 |
12.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2700.5 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 2612.7 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.