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 |
A' |
897 |
856 |
42.99 |
|
|
|
| 2 |
A' |
742 |
709 |
41.73 |
|
|
|
| 3 |
A' |
336 |
321 |
30.16 |
|
|
|
| 4 |
A' |
217 |
207 |
13.32 |
|
|
|
| 5 |
A" |
1047 |
1000 |
802.38 |
|
|
|
| 6 |
A" |
400 |
382 |
7.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1819.2 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1736.9 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.