Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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 |
902 |
852 |
99.97 |
|
|
|
2 |
A1 |
583 |
551 |
2.90 |
|
|
|
3 |
A1 |
535 |
505 |
17.85 |
|
|
|
4 |
A1 |
222 |
210 |
0.53 |
|
|
|
5 |
A2 |
467 |
441 |
0.00 |
|
|
|
6 |
B1 |
886 |
836 |
147.70 |
|
|
|
7 |
B1 |
357 |
337 |
7.85 |
|
|
|
8 |
B2 |
802 |
758 |
525.78 |
|
|
|
9 |
B2 |
535 |
505 |
1.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2644.6 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2497.8 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.