Vibrational Frequencies calculated at MP2/6-311+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' |
679 |
641 |
0.00 |
|
|
|
2 |
A2" |
296 |
280 |
147.56 |
|
|
|
3 |
E' |
940 |
887 |
196.77 |
|
|
|
3 |
E' |
940 |
887 |
196.77 |
|
|
|
4 |
E' |
237 |
224 |
35.50 |
|
|
|
4 |
E' |
237 |
224 |
35.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1665.1 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 1570.8 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.