Vibrational Frequencies calculated at CCSD/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' |
1158 |
1095 |
73.04 |
|
|
|
2 |
A' |
701 |
663 |
163.98 |
|
|
|
3 |
A' |
580 |
548 |
40.31 |
|
|
|
4 |
A' |
430 |
406 |
0.52 |
|
|
|
5 |
A" |
1322 |
1250 |
210.34 |
|
|
|
6 |
A" |
381 |
360 |
8.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2284.9 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 2160.4 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.