Vibrational Frequencies calculated at CCD/daug-cc-pVDZ
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 |
2259 |
2259 |
53.98 |
|
|
|
2 |
A1 |
946 |
946 |
270.21 |
|
|
|
3 |
A1 |
531 |
531 |
72.77 |
|
|
|
4 |
E |
2275 |
2275 |
95.79 |
|
|
|
4 |
E |
2275 |
2275 |
95.79 |
|
|
|
5 |
E |
954 |
954 |
62.59 |
|
|
|
5 |
E |
954 |
954 |
62.59 |
|
|
|
6 |
E |
661 |
661 |
24.36 |
|
|
|
6 |
E |
661 |
661 |
24.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5757.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5757.4 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.