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 |
1415 |
1337 |
197.66 |
|
|
|
| 2 |
A1 |
798 |
753 |
49.53 |
|
|
|
| 3 |
A1 |
612 |
578 |
3.63 |
|
|
|
| 4 |
A1 |
568 |
537 |
24.81 |
|
|
|
| 5 |
A1 |
188 |
177 |
0.00 |
|
|
|
| 6 |
A2 |
557 |
526 |
0.00 |
|
|
|
| 7 |
B1 |
935 |
883 |
223.35 |
|
|
|
| 8 |
B1 |
563 |
532 |
18.99 |
|
|
|
| 9 |
B1 |
267 |
252 |
0.20 |
|
|
|
| 10 |
B2 |
872 |
824 |
411.86 |
|
|
|
| 11 |
B2 |
635 |
599 |
29.96 |
|
|
|
| 12 |
B2 |
550 |
519 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3978.8 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3757.9 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.