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 |
A1' |
285 |
275 |
0.00 |
|
|
|
2 |
A2" |
392 |
378 |
0.94 |
|
|
|
3 |
E' |
840 |
810 |
296.40 |
|
|
|
3 |
E' |
840 |
810 |
296.41 |
|
|
|
4 |
E' |
155 |
149 |
0.12 |
|
|
|
4 |
E' |
155 |
149 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1332.8 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 1285.5 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.