Vibrational Frequencies calculated at QCISD/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 |
860 |
815 |
10.44 |
|
|
|
2 |
A |
645 |
611 |
7.57 |
|
|
|
3 |
A |
345 |
327 |
0.00 |
|
|
|
4 |
A |
122 |
116 |
0.25 |
|
|
|
5 |
B |
684 |
648 |
18.32 |
|
|
|
6 |
B |
459 |
435 |
2.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1557.2 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 1475.3 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.