Vibrational Frequencies calculated at MP2/cc-pVDZ
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' |
1774 |
1689 |
183.92 |
|
|
|
2 |
A' |
947 |
902 |
3.53 |
|
|
|
3 |
A' |
785 |
748 |
35.35 |
|
|
|
4 |
A' |
333 |
317 |
134.95 |
|
|
|
5 |
A' |
262 |
250 |
49.16 |
|
|
|
6 |
A" |
351 |
334 |
0.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2225.7 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2120.0 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.