Vibrational Frequencies calculated at CCD/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' |
1230 |
1160 |
88.86 |
|
|
|
2 |
A' |
671 |
633 |
162.61 |
|
|
|
3 |
A' |
592 |
558 |
89.07 |
|
|
|
4 |
A' |
442 |
417 |
1.86 |
|
|
|
5 |
A" |
1387 |
1308 |
284.21 |
|
|
|
6 |
A" |
391 |
369 |
9.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2356.3 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 2222.2 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.