Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVTZ
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 |
1825 |
1736 |
289.88 |
|
|
|
2 |
A1 |
449 |
427 |
8.19 |
|
|
|
3 |
A1 |
190 |
181 |
0.43 |
|
|
|
4 |
B1 |
540 |
514 |
1.26 |
|
|
|
5 |
B2 |
768 |
730 |
462.46 |
|
|
|
6 |
B2 |
360 |
343 |
1.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2065.7 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 1965.3 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.