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' |
3264 |
3150 |
5.23 |
|
|
|
| 2 |
A' |
3147 |
3037 |
3.09 |
|
|
|
| 3 |
A' |
2932 |
2829 |
99.70 |
|
|
|
| 4 |
A' |
1564 |
1510 |
34.00 |
|
|
|
| 5 |
A' |
1478 |
1426 |
8.71 |
|
|
|
| 6 |
A' |
1406 |
1357 |
8.55 |
|
|
|
| 7 |
A' |
1153 |
1112 |
20.25 |
|
|
|
| 8 |
A' |
970 |
936 |
2.98 |
|
|
|
| 9 |
A' |
485 |
468 |
11.58 |
|
|
|
| 10 |
A" |
976 |
942 |
0.93 |
|
|
|
| 11 |
A" |
740 |
714 |
31.40 |
|
|
|
| 12 |
A" |
441 |
425 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9277.2 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 8952.5 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.