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' |
1263 |
1189 |
206.76 |
|
|
|
2 |
A' |
632 |
595 |
8.84 |
|
|
|
3 |
A' |
469 |
442 |
1.14 |
|
|
|
4 |
A' |
289 |
272 |
0.07 |
|
|
|
5 |
A" |
974 |
917 |
265.28 |
|
|
|
6 |
A" |
393 |
370 |
1.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2009.7 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 1892.3 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.