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 |
3681 |
3552 |
21.92 |
|
|
|
| 2 |
A |
3554 |
3430 |
15.82 |
|
|
|
| 3 |
A |
3492 |
3369 |
0.23 |
|
|
|
| 4 |
A |
3038 |
2932 |
63.66 |
|
|
|
| 5 |
A |
1735 |
1674 |
237.15 |
|
|
|
| 6 |
A |
1625 |
1569 |
24.16 |
|
|
|
| 7 |
A |
1407 |
1358 |
26.95 |
|
|
|
| 8 |
A |
1338 |
1291 |
23.82 |
|
|
|
| 9 |
A |
1107 |
1068 |
114.78 |
|
|
|
| 10 |
A |
1092 |
1054 |
2.48 |
|
|
|
| 11 |
A |
1045 |
1009 |
1.35 |
|
|
|
| 12 |
A |
807 |
779 |
29.60 |
|
|
|
| 13 |
A |
593 |
572 |
190.53 |
|
|
|
| 14 |
A |
537 |
518 |
26.43 |
|
|
|
| 15 |
A |
416 |
401 |
130.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12732.8 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12287.2 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.