Vibrational Frequencies calculated at CCD/TZVP
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' |
1221 |
1158 |
259.73 |
|
|
|
2 |
A' |
645 |
612 |
13.46 |
|
|
|
3 |
A' |
476 |
451 |
1.50 |
|
|
|
4 |
A' |
291 |
276 |
0.03 |
|
|
|
5 |
A" |
957 |
907 |
286.78 |
|
|
|
6 |
A" |
395 |
374 |
1.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1992.4 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1888.8 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.