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' |
3732 |
3601 |
55.15 |
|
|
|
2 |
A' |
1768 |
1707 |
135.04 |
|
|
|
3 |
A' |
1301 |
1256 |
171.07 |
|
|
|
4 |
A' |
837 |
808 |
127.10 |
|
|
|
5 |
A' |
614 |
593 |
94.07 |
|
|
|
6 |
A" |
610 |
589 |
92.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4431.7 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 4276.5 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.