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 |
A |
541 |
510 |
6.98 |
|
|
|
| 2 |
A |
477 |
449 |
34.28 |
|
|
|
| 3 |
A |
207 |
195 |
0.19 |
|
|
|
| 4 |
A |
97 |
92 |
0.31 |
|
|
|
| 5 |
B |
467 |
440 |
86.21 |
|
|
|
| 6 |
B |
246 |
232 |
7.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1017.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 958.7 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.