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 |
1267 |
1201 |
184.14 |
|
|
|
2 |
A1 |
843 |
799 |
148.04 |
|
|
|
3 |
A1 |
529 |
501 |
39.45 |
|
|
|
4 |
A1 |
370 |
351 |
0.25 |
|
|
|
5 |
A2 |
368 |
349 |
0.00 |
|
|
|
6 |
B1 |
873 |
828 |
271.53 |
|
|
|
7 |
B1 |
523 |
496 |
28.33 |
|
|
|
8 |
B2 |
1520 |
1441 |
337.52 |
|
|
|
9 |
B2 |
530 |
503 |
45.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3411.4 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3234.0 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.