Vibrational Frequencies calculated at CCD/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 |
A' |
3183 |
2972 |
2.13 |
|
|
|
| 2 |
A' |
3111 |
2904 |
6.89 |
|
|
|
| 3 |
A' |
1989 |
1857 |
309.92 |
|
|
|
| 4 |
A' |
1538 |
1436 |
0.68 |
|
|
|
| 5 |
A' |
1242 |
1160 |
16.13 |
|
|
|
| 6 |
A' |
905 |
845 |
457.30 |
|
|
|
| 7 |
A' |
787 |
734 |
72.87 |
|
|
|
| 8 |
A' |
491 |
459 |
44.45 |
|
|
|
| 9 |
A" |
3295 |
3077 |
1.43 |
|
|
|
| 10 |
A" |
1173 |
1096 |
8.62 |
|
|
|
| 11 |
A" |
991 |
925 |
11.00 |
|
|
|
| 12 |
A" |
349 |
326 |
3.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9525.9 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 8894.4 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.