Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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' |
1239 |
1102 |
75.05 |
|
|
|
| 2 |
A' |
717 |
637 |
55.92 |
|
|
|
| 3 |
A' |
417 |
371 |
20.40 |
|
|
|
| 4 |
A' |
290 |
257 |
6.08 |
|
|
|
| 5 |
A" |
647 |
576 |
51.66 |
|
|
|
| 6 |
A" |
307 |
273 |
2.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1808.5 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1607.6 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.