Vibrational Frequencies calculated at CCSD/cc-pVDZ
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' |
1830 |
1734 |
237.05 |
|
|
|
2 |
A' |
877 |
831 |
168.81 |
|
|
|
3 |
A' |
661 |
627 |
256.00 |
|
|
|
4 |
A' |
422 |
400 |
22.90 |
|
|
|
5 |
A' |
246 |
233 |
0.02 |
|
|
|
6 |
A" |
162 |
153 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2099.3 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 1988.6 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.