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' |
3270 |
3270 |
21.67 |
|
|
|
| 2 |
A' |
1253 |
1253 |
107.26 |
|
|
|
| 3 |
A' |
1087 |
1087 |
10.49 |
|
|
|
| 4 |
A' |
580 |
580 |
5.79 |
|
|
|
| 5 |
A" |
1428 |
1428 |
95.91 |
|
|
|
| 6 |
A" |
1282 |
1282 |
217.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4450.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4450.0 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.