Vibrational Frequencies calculated at TPSSh/6-31G
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' |
2583 |
2485 |
0.00 |
|
|
|
2 |
A2" |
1157 |
1114 |
101.61 |
|
|
|
3 |
E' |
2719 |
2616 |
151.95 |
|
|
|
3 |
E' |
2719 |
2616 |
152.11 |
|
|
|
4 |
E' |
1225 |
1179 |
15.53 |
|
|
|
4 |
E' |
1225 |
1179 |
15.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5814.5 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 5594.1 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.