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 |
3223 |
3040 |
4.92 |
|
|
|
2 |
A |
1344 |
1268 |
62.17 |
|
|
|
3 |
A |
1219 |
1150 |
183.77 |
|
|
|
4 |
A |
883 |
833 |
57.82 |
|
|
|
5 |
A |
762 |
718 |
18.19 |
|
|
|
6 |
A |
421 |
397 |
1.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3926.0 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 3702.6 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.