Vibrational Frequencies calculated at CCSD=FULL/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' |
1809 |
1703 |
144.63 |
|
|
|
2 |
A' |
1006 |
947 |
5.02 |
|
|
|
3 |
A' |
842 |
793 |
43.82 |
|
|
|
4 |
A' |
629 |
592 |
135.46 |
|
|
|
5 |
A' |
335 |
316 |
0.20 |
|
|
|
6 |
A" |
388 |
365 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2504.5 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 2358.2 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.