Vibrational Frequencies calculated at MP2=FULL/cc-pVQZ
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' |
404 |
387 |
0.00 |
|
|
|
2 |
A2" |
148 |
141 |
13.65 |
|
|
|
3 |
E' |
501 |
480 |
91.09 |
|
|
|
3 |
E' |
501 |
480 |
91.09 |
|
|
|
4 |
E' |
133 |
128 |
8.12 |
|
|
|
4 |
E' |
133 |
128 |
8.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 910.4 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 871.4 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.