Vibrational Frequencies calculated at CCD/aug-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' |
864 |
833 |
102.40 |
|
|
|
2 |
A' |
606 |
584 |
14.46 |
|
|
|
3 |
A' |
345 |
333 |
16.17 |
|
|
|
4 |
A' |
183 |
176 |
10.69 |
|
|
|
5 |
A" |
743 |
716 |
596.22 |
|
|
|
6 |
A" |
439 |
423 |
0.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1589.6 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 1533.2 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.