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 |
A1 |
3500 |
3338 |
|
|
|
|
2 |
A1 |
1560 |
1488 |
|
|
|
|
3 |
A1 |
806 |
769 |
|
|
|
|
4 |
B1 |
419 |
400 |
|
|
|
|
5 |
B2 |
3567 |
3402 |
|
|
|
|
6 |
B2 |
380 |
362 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5115.7 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 4878.8 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.