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' |
1321 |
1251 |
159.20 |
|
|
|
2 |
A' |
817 |
774 |
175.12 |
|
|
|
3 |
A' |
506 |
479 |
32.48 |
|
|
|
4 |
A' |
354 |
336 |
6.22 |
|
|
|
5 |
A" |
770 |
729 |
195.79 |
|
|
|
6 |
A" |
372 |
352 |
5.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2069.4 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 1960.3 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.