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' |
3495 |
3495 |
35.91 |
75.30 |
0.15 |
0.26 |
2 |
A' |
1644 |
1644 |
92.82 |
11.40 |
0.54 |
0.70 |
3 |
A' |
831 |
831 |
20.84 |
5.51 |
0.47 |
0.64 |
4 |
A' |
616 |
616 |
263.22 |
4.58 |
0.30 |
0.46 |
5 |
A" |
3631 |
3631 |
102.41 |
37.00 |
0.75 |
0.86 |
6 |
A" |
708 |
708 |
0.86 |
10.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5462.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5462.6 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.