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' |
3245 |
3132 |
7.18 |
|
|
|
| 2 |
A' |
1830 |
1766 |
66.20 |
|
|
|
| 3 |
A' |
1381 |
1332 |
106.37 |
|
|
|
| 4 |
A' |
1288 |
1243 |
180.92 |
|
|
|
| 5 |
A' |
1189 |
1148 |
122.53 |
|
|
|
| 6 |
A' |
944 |
911 |
50.05 |
|
|
|
| 7 |
A' |
622 |
600 |
2.99 |
|
|
|
| 8 |
A' |
481 |
464 |
1.60 |
|
|
|
| 9 |
A' |
217 |
209 |
3.71 |
|
|
|
| 10 |
A" |
766 |
739 |
27.60 |
|
|
|
| 11 |
A" |
575 |
555 |
1.07 |
|
|
|
| 12 |
A" |
310 |
299 |
2.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6423.1 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 6198.3 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.