Vibrational Frequencies calculated at MP2=FULL/3-21G
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 |
454 |
433 |
12.90 |
|
|
|
2 |
A1 |
291 |
278 |
0.40 |
|
|
|
3 |
E |
557 |
532 |
45.61 |
|
|
|
3 |
E |
557 |
532 |
45.61 |
|
|
|
4 |
E |
208 |
199 |
0.52 |
|
|
|
4 |
E |
208 |
199 |
0.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1137.9 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1086.4 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.