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 |
2042 |
1936 |
492.38 |
|
|
|
2 |
A1 |
1006 |
954 |
70.53 |
|
|
|
3 |
A1 |
600 |
569 |
7.14 |
|
|
|
4 |
B1 |
791 |
749 |
44.81 |
|
|
|
5 |
B2 |
1311 |
1243 |
453.34 |
|
|
|
6 |
B2 |
641 |
608 |
10.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3195.6 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3029.5 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.