Vibrational Frequencies calculated at CID/Def2TZVPP
| 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' |
3322 |
3322 |
3.19 |
|
|
|
| 2 |
A' |
3204 |
3204 |
11.46 |
|
|
|
| 3 |
A' |
2457 |
2457 |
54.31 |
|
|
|
| 4 |
A' |
1807 |
1807 |
44.19 |
|
|
|
| 5 |
A' |
1571 |
1571 |
21.57 |
|
|
|
| 6 |
A' |
1292 |
1292 |
11.13 |
|
|
|
| 7 |
A' |
991 |
991 |
6.12 |
|
|
|
| 8 |
A' |
677 |
677 |
5.51 |
|
|
|
| 9 |
A' |
271 |
271 |
6.99 |
|
|
|
| 10 |
A" |
1182 |
1182 |
16.34 |
|
|
|
| 11 |
A" |
819 |
819 |
1.87 |
|
|
|
| 12 |
A" |
410 |
410 |
11.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9001.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9001.0 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.