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 |
3004 |
2899 |
52.43 |
|
|
|
| 2 |
A |
2966 |
2863 |
41.88 |
|
|
|
| 3 |
A |
2902 |
2800 |
0.37 |
|
|
|
| 4 |
A |
1528 |
1474 |
5.56 |
|
|
|
| 5 |
A |
1378 |
1330 |
14.83 |
|
|
|
| 6 |
A |
1378 |
1330 |
13.68 |
|
|
|
| 7 |
A |
1111 |
1072 |
8.06 |
|
|
|
| 8 |
A |
962 |
928 |
0.92 |
|
|
|
| 9 |
A |
723 |
698 |
74.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7975.7 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 7696.6 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.