Vibrational Frequencies calculated at QCISD(T)/6-311+G(3df,2p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
3483 |
3322 |
|
|
|
|
| 2 |
Σ |
2265 |
2160 |
|
|
|
|
| 3 |
Σ |
1252 |
1194 |
|
|
|
|
| 4 |
Xpi |
548 |
522 |
|
|
|
|
| 4 |
Xpi |
548 |
522 |
|
|
|
|
| 5 |
Xpi |
106i |
101i |
|
|
|
|
| 5 |
Xpi |
106i |
101i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3941.9 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 3759.4 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.