Vibrational Frequencies calculated at CCD/cc-pVTZ
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' |
1204 |
1124 |
87.17 |
|
|
|
2 |
A' |
684 |
638 |
193.60 |
|
|
|
3 |
A' |
589 |
550 |
60.66 |
|
|
|
4 |
A' |
436 |
407 |
0.85 |
|
|
|
5 |
A" |
1356 |
1266 |
270.55 |
|
|
|
6 |
A" |
387 |
361 |
11.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2327.9 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2173.6 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.