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 |
903 |
856 |
127.57 |
|
|
|
2 |
A1 |
570 |
540 |
2.61 |
|
|
|
3 |
A1 |
529 |
502 |
32.44 |
|
|
|
4 |
A1 |
227 |
215 |
1.21 |
|
|
|
5 |
A2 |
468 |
444 |
0.00 |
|
|
|
6 |
B1 |
883 |
837 |
183.07 |
|
|
|
7 |
B1 |
358 |
339 |
16.58 |
|
|
|
8 |
B2 |
757 |
717 |
706.59 |
|
|
|
9 |
B2 |
536 |
508 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2614.9 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2478.9 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.