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 |
1161 |
1100 |
495.19 |
|
|
|
2 |
A1 |
811 |
769 |
32.21 |
|
|
|
3 |
A1 |
489 |
463 |
0.09 |
|
|
|
4 |
E |
1287 |
1221 |
331.29 |
|
|
|
4 |
E |
1287 |
1221 |
331.30 |
|
|
|
5 |
E |
582 |
552 |
3.27 |
|
|
|
5 |
E |
582 |
552 |
3.27 |
|
|
|
6 |
E |
360 |
341 |
0.03 |
|
|
|
6 |
E |
360 |
341 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3459.1 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3279.2 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.