Vibrational Frequencies calculated at MP2/6-31+G**
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 |
1179 |
1109 |
244.69 |
|
|
|
2 |
A1 |
518 |
487 |
24.63 |
|
|
|
3 |
A1 |
309 |
291 |
0.42 |
|
|
|
4 |
B1 |
464 |
437 |
1.88 |
|
|
|
5 |
B2 |
838 |
789 |
247.87 |
|
|
|
6 |
B2 |
318 |
299 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1813.1 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 1705.4 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.