Vibrational Frequencies calculated at MP2=FULL/6-311G*
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 |
646 |
611 |
28.75 |
|
|
|
2 |
A1 |
541 |
512 |
1.78 |
|
|
|
3 |
A1 |
234 |
222 |
18.18 |
|
|
|
4 |
B1 |
247 |
234 |
19.89 |
|
|
|
5 |
B2 |
640 |
606 |
248.43 |
|
|
|
6 |
B2 |
336 |
318 |
5.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1321.4 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1251.5 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.