Vibrational Frequencies calculated at TPSSh/cc-pVTZ
| 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 |
3307 |
3202 |
5.53 |
|
|
|
| 2 |
A1 |
1622 |
1571 |
27.86 |
|
|
|
| 3 |
A1 |
1424 |
1379 |
14.48 |
|
|
|
| 4 |
B1 |
733 |
710 |
152.19 |
|
|
|
| 5 |
B2 |
3347 |
3241 |
0.47 |
|
|
|
| 6 |
B2 |
1017 |
985 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5725.1 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 5543.6 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.