Vibrational Frequencies calculated at B2PLYP=FULLultrafine/TZVP
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' |
3252 |
3252 |
0.76 |
100.59 |
0.26 |
0.42 |
2 |
A' |
623 |
623 |
9.13 |
4.70 |
0.38 |
0.55 |
3 |
A' |
438 |
438 |
25.72 |
9.71 |
0.05 |
0.10 |
4 |
A' |
186 |
186 |
0.09 |
4.52 |
0.55 |
0.71 |
5 |
A" |
1207 |
1207 |
63.24 |
1.04 |
0.75 |
0.86 |
6 |
A" |
762 |
762 |
139.77 |
2.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3234.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3234.1 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.