Vibrational Frequencies calculated at MP2=FULL/6-31G*
| 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 |
2793 |
2631 |
84.85 |
|
|
|
| 2 |
A1 |
773 |
728 |
37.66 |
|
|
|
| 3 |
A1 |
309 |
291 |
1.31 |
|
|
|
| 4 |
B1 |
824 |
777 |
18.86 |
|
|
|
| 5 |
B2 |
1167 |
1099 |
250.82 |
|
|
|
| 6 |
B2 |
953 |
898 |
224.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3409.2 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3212.1 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.