Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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 |
774 |
731 |
5.05 |
|
|
|
2 |
A |
622 |
587 |
10.06 |
|
|
|
3 |
A |
338 |
319 |
0.00 |
|
|
|
4 |
A |
122 |
115 |
0.27 |
|
|
|
5 |
B |
684 |
646 |
17.12 |
|
|
|
6 |
B |
456 |
431 |
1.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1497.2 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 1414.2 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.