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 |
A1 |
443 |
420 |
0.83 |
|
|
|
2 |
A1 |
227 |
215 |
0.36 |
|
|
|
3 |
E |
634 |
601 |
19.15 |
|
|
|
3 |
E |
634 |
601 |
19.15 |
|
|
|
4 |
E |
158 |
150 |
0.18 |
|
|
|
4 |
E |
158 |
150 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1126.4 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1067.8 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.