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 |
A' |
1104 |
1053 |
|
|
|
|
2 |
A' |
620 |
591 |
|
|
|
|
3 |
A' |
538 |
513 |
|
|
|
|
4 |
A' |
396 |
378 |
|
|
|
|
5 |
A" |
1273 |
1214 |
|
|
|
|
6 |
A" |
349 |
333 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2140.0 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 2040.9 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.