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 |
3304 |
3169 |
7.60 |
|
|
|
| 2 |
A1 |
1659 |
1592 |
21.38 |
|
|
|
| 3 |
A1 |
1425 |
1367 |
16.15 |
|
|
|
| 4 |
B1 |
722 |
693 |
199.54 |
|
|
|
| 5 |
B2 |
3337 |
3201 |
0.60 |
|
|
|
| 6 |
B2 |
1022 |
980 |
1.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5733.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5501.1 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.