Vibrational Frequencies calculated at TPSSh/6-31G(2df,p)
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 |
3799 |
3666 |
36.80 |
|
|
|
2 |
A |
3248 |
3134 |
23.66 |
|
|
|
3 |
A |
3103 |
2994 |
25.10 |
|
|
|
4 |
A |
1490 |
1438 |
8.65 |
|
|
|
5 |
A |
1372 |
1324 |
28.84 |
|
|
|
6 |
A |
1202 |
1160 |
79.22 |
|
|
|
7 |
A |
1057 |
1020 |
48.29 |
|
|
|
8 |
A |
693 |
669 |
53.47 |
|
|
|
9 |
A |
448 |
432 |
80.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8205.5 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 7918.3 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.