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' |
1824 |
1728 |
163.43 |
|
|
|
2 |
A' |
960 |
909 |
4.43 |
|
|
|
3 |
A' |
802 |
759 |
43.42 |
|
|
|
4 |
A' |
512 |
485 |
142.55 |
|
|
|
5 |
A' |
314 |
298 |
0.04 |
|
|
|
6 |
A" |
365 |
346 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2387.9 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 2262.1 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.