Vibrational Frequencies calculated at MP2/3-21G*
| 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 |
436 |
415 |
1.35 |
|
|
|
| 2 |
A1 |
211 |
200 |
0.37 |
|
|
|
| 3 |
E |
579 |
551 |
30.71 |
|
|
|
| 3 |
E |
579 |
551 |
30.71 |
|
|
|
| 4 |
E |
149 |
142 |
0.31 |
|
|
|
| 4 |
E |
149 |
142 |
0.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1051.0 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 999.9 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.