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' |
1168 |
1100 |
73.19 |
|
|
|
2 |
A' |
708 |
667 |
166.59 |
|
|
|
3 |
A' |
584 |
550 |
40.62 |
|
|
|
4 |
A' |
434 |
408 |
0.50 |
|
|
|
5 |
A" |
1333 |
1255 |
213.02 |
|
|
|
6 |
A" |
385 |
363 |
8.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2306.1 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 2171.5 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.